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 | -492.025346 |
Energy at 298.15K | -492.029009 |
HF Energy | -491.575750 |
Nuclear repulsion energy | 94.695888 |
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' | 3834 | 3594 | 53.91 | |||
2 | A' | 3690 | 3460 | 103.34 | |||
3 | A' | 3199 | 2999 | 23.09 | |||
4 | A' | 1705 | 1599 | 222.43 | |||
5 | A' | 1529 | 1434 | 216.11 | |||
6 | A' | 1350 | 1266 | 215.31 | |||
7 | A' | 1187 | 1112 | 25.45 | |||
8 | A' | 926 | 868 | 16.52 | |||
9 | A' | 447 | 419 | 1.66 | |||
10 | A" | 994 | 932 | 26.22 | |||
11 | A" | 627 | 588 | 7.63 | |||
12 | A" | 294 | 276 | 245.42 |
A | B | C |
---|---|---|
2.10907 | 0.20202 | 0.18436 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.634 | 0.000 |
S2 | -0.778 | -0.805 | 0.000 |
N3 | 1.331 | 0.820 | 0.000 |
H4 | -0.550 | 1.573 | 0.000 |
H5 | 1.942 | 0.022 | 0.000 |
H6 | 1.733 | 1.739 | 0.000 |
C1 | S2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.6356 | 1.3440 | 1.0879 | 2.0366 | 2.0557 | S2 | 1.6356 | 2.6621 | 2.3885 | 2.8428 | 3.5745 | N3 | 1.3440 | 2.6621 | 2.0260 | 1.0055 | 1.0034 | H4 | 1.0879 | 2.3885 | 2.0260 | 2.9355 | 2.2894 | H5 | 2.0366 | 2.8428 | 1.0055 | 2.9355 | 1.7301 | H6 | 2.0557 | 3.5745 | 1.0034 | 2.2894 | 1.7301 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H5 | 119.495 | C1 | N3 | H6 | 121.593 | |
S2 | C1 | N3 | 126.339 | S2 | C1 | H4 | 121.250 | |
H5 | N3 | H6 | 118.911 |