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1,2-Dihydro-3H-1,2,4-triazol-3-one |
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ID: API-42864 CAS:930-33-6 Supplier:APIchem SMILES:O=c1[nH][nH]cn1 ChemMol.com FORMULA: C2H3N3O
MASS: 85.0647
EXACT MASS: 85.0276117
INTERATOMIC DISTANCES
O 1 N 2 N 3 N 4 C 5 C 6
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O 1 0.0000
N 2 1.7820 0.0000
N 3 2.5876 1.0000 0.0000
N 4 1.7821 1.6180 1.6180 0.0000
C 5 1.0001 1.0000 1.6180 0.9999 0.0000
C 6 2.5876 1.6180 0.9999 1.0000 1.6180 0.0000
H 7 1.9763 0.6200 1.4537 2.2159 1.4537 2.2159
H 8 3.1610 1.4537 0.6200 2.2160 2.2160 1.4537
H 9 3.1609 2.2159 1.4537 1.4537 2.2159 0.6200
H 7 H 8 H 9
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H 7 0.0000
H 8 1.7289 0.0000
H 9 2.7973 1.7288 0.0000
ATOMIC CHARGES
O 1 -0.2432104066
N 2 -0.2485283200
N 3 -0.2855625722
N 4 -0.1812171186
C 5 0.3616931475
C 6 0.1132815387
H 7 0.1914955418
H 8 0.1878576121
H 9 0.1041905773
BOND ANGLES
5 2 3 Car Nar Nar 107.997
2 3 6 Nar Nar Car 108.001
2 3 8 Nar Nar HC 125.999
7 2 3 HC Nar Nar 126.001
2 3 6 Nar Nar Car 108.001
2 3 8 Nar Nar HC 125.999
3 2 5 Nar Nar Car 107.997
7 2 5 HC Nar Car 126.001
3 2 7 Nar Nar HC 126.001
5 2 7 Car Nar HC 126.001
8 3 6 HC Nar Car 126.000
3 6 9 Nar Car HC 126.002
6 3 8 Car Nar HC 126.000
6 4 5 Car Nar Car 108.000
5 4 6 Car Nar Car 108.000
4 6 9 Nar Car HC 125.997
TORSION ANGLES
5 2 3 6 0.026
5 2 3 8 179.974
7 2 3 6 179.974
7 2 3 8 0.026
3 2 5 1 179.974
3 2 5 4 0.026
7 2 5 1 0.026
7 2 5 4 179.974
2 3 6 4 0.026
2 3 6 9 179.974
8 3 6 4 179.974
8 3 6 9 0.026
6 4 5 1 179.974
6 4 5 2 0.026
5 4 6 3 0.026
5 4 6 9 179.974
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