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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -132.523213 |
Energy at 298.15K | -132.525360 |
HF Energy | -131.905996 |
Nuclear repulsion energy | 59.212576 |
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' | 3541 | 3541 | ||||
2 | A' | 3488 | 3488 | ||||
3 | A' | 2172 | 2172 | ||||
4 | A' | 1647 | 1647 | ||||
5 | A' | 1053 | 1053 | ||||
6 | A' | 702 | 702 | ||||
7 | A' | 520 | 520 | ||||
8 | A' | 400 | 400 | ||||
9 | A" | 3633 | 3633 | ||||
10 | A" | 1216 | 1216 | ||||
11 | A" | 677 | 677 | ||||
12 | A" | 346 | 346 |
A | B | C |
---|---|---|
10.08127 | 0.30872 | 0.30268 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.028 | 1.373 | 0.000 |
C2 | 0.000 | 0.160 | 0.000 |
N3 | 0.112 | -1.198 | 0.000 |
H4 | -0.060 | 2.432 | 0.000 |
H5 | -0.280 | -1.622 | 0.828 |
H6 | -0.280 | -1.622 | -0.828 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2130 | 2.5746 | 1.0594 | 3.1175 | 3.1175 | C2 | 1.2130 | 1.3627 | 2.2724 | 1.9850 | 1.9850 | N3 | 2.5746 | 1.3627 | 3.6338 | 1.0093 | 1.0093 | H4 | 1.0594 | 2.2724 | 3.6338 | 4.1434 | 4.1434 | H5 | 3.1175 | 1.9850 | 1.0093 | 4.1434 | 1.6553 | H6 | 3.1175 | 1.9850 | 1.0093 | 4.1434 | 1.6553 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 176.581 | C2 | C1 | H4 | 179.555 | |
C2 | N3 | H5 | 112.761 | C2 | N3 | H6 | 112.761 | |
H5 | N3 | H6 | 110.173 |