Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -187.718846 |
Energy at 298.15K | |
HF Energy | -187.585560 |
Nuclear repulsion energy | 101.492001 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3737 | 3737 | 19.96 | |||
2 | A | 3622 | 3622 | 0.00 | |||
3 | A | 2374 | 2374 | 0.00 | |||
4 | A | 1730 | 1730 | 0.00 | |||
5 | A | 1198 | 1198 | 6.86 | |||
6 | A | 836 | 836 | 0.00 | |||
7 | A | 519 | 519 | 0.00 | |||
8 | A | 379 | 379 | 292.11 | |||
9 | A | 345 | 345 | 162.78 | |||
10 | A | 137 | 137 | 27.44 | |||
11 | B | 3737 | 3737 | 19.98 | |||
12 | B | 3628 | 3628 | 16.65 | |||
13 | B | 1736 | 1736 | 47.78 | |||
14 | B | 1431 | 1431 | 121.20 | |||
15 | B | 1198 | 1198 | 6.87 | |||
16 | B | 378 | 378 | 292.38 | |||
17 | B | 345 | 345 | 162.13 | |||
18 | B | 137 | 137 | 27.46 |
A | B | C |
---|---|---|
5.67369 | 0.11767 | 0.11766 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.027 | 0.611 | -0.027 |
C2 | -0.027 | -0.611 | -0.027 |
N3 | 0.027 | 1.982 | -0.022 |
N4 | -0.027 | -1.982 | -0.022 |
H5 | -0.376 | 2.466 | 0.771 |
H6 | 0.806 | 2.468 | -0.451 |
H7 | 0.376 | -2.466 | 0.771 |
H8 | -0.806 | -2.468 | -0.451 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2225 | 1.3711 | 2.5930 | 2.0600 | 2.0582 | 3.1979 | 3.2176 | C2 | 1.2225 | 2.5930 | 1.3711 | 3.1979 | 3.2176 | 2.0600 | 2.0582 | N3 | 1.3711 | 2.5930 | 3.9639 | 1.0133 | 1.0134 | 4.5316 | 4.5475 | N4 | 2.5930 | 1.3711 | 3.9639 | 4.5316 | 4.5475 | 1.0133 | 1.0134 | H5 | 2.0600 | 3.1979 | 1.0133 | 4.5316 | 1.7003 | 4.9893 | 5.1018 | H6 | 2.0582 | 3.2176 | 1.0134 | 4.5475 | 1.7003 | 5.1018 | 5.1928 | H7 | 3.1979 | 2.0600 | 4.5316 | 1.0133 | 4.9893 | 5.1018 | 1.7003 | H8 | 3.2176 | 2.0582 | 4.5475 | 1.0134 | 5.1018 | 5.1928 | 1.7003 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 177.442 | C1 | N3 | H5 | 118.756 | |
C1 | N3 | H6 | 118.576 | C2 | C1 | N3 | 177.442 | |
C2 | N4 | H7 | 118.756 | C2 | N4 | H8 | 118.576 | |
H5 | N3 | H6 | 114.057 | H7 | N4 | H8 | 114.057 |