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 H all up | 1A' |
hartrees | |
---|---|
Energy at 0K | -169.685746 |
Energy at 298.15K | -169.689749 |
HF Energy | -168.972010 |
Nuclear repulsion energy | 70.888442 |
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' | 3887 | 3887 | ||||
2 | A' | 3552 | 3552 | ||||
3 | A' | 3083 | 3083 | ||||
4 | A' | 1747 | 1747 | ||||
5 | A' | 1423 | 1423 | ||||
6 | A' | 1341 | 1341 | ||||
7 | A' | 1196 | 1196 | ||||
8 | A' | 1067 | 1067 | ||||
9 | A' | 614 | 614 | ||||
10 | A" | 1033 | 1033 | ||||
11 | A" | 835 | 835 | ||||
12 | A" | 405 | 405 |
A | B | C |
---|---|---|
2.63101 | 0.37144 | 0.32549 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.376 | 0.000 |
O2 | -1.004 | -0.527 | 0.000 |
N3 | 1.198 | -0.025 | 0.000 |
H4 | -0.327 | 1.419 | 0.000 |
H5 | -1.845 | -0.065 | 0.000 |
H6 | 1.825 | 0.774 | 0.000 |
C1 | O2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3507 | 1.2629 | 1.0926 | 1.8974 | 1.8675 | O2 | 1.3507 | 2.2584 | 2.0602 | 0.9590 | 3.1138 | N3 | 1.2629 | 2.2584 | 2.0995 | 3.0430 | 1.0156 | H4 | 1.0926 | 2.0602 | 2.0995 | 2.1233 | 2.2462 | H5 | 1.8974 | 0.9590 | 3.0430 | 2.1233 | 3.7647 | H6 | 1.8675 | 3.1138 | 1.0156 | 2.2462 | 3.7647 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H5 | 109.294 | C1 | N3 | H6 | 109.620 | |
O2 | C1 | N3 | 119.522 | O2 | C1 | H4 | 114.548 | |
N3 | C1 | H4 | 125.930 |