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 | -492.210062 |
Energy at 298.15K | -492.213716 |
HF Energy | -491.641029 |
Nuclear repulsion energy | 94.661157 |
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' | 3762 | 3595 | 53.86 | |||
2 | A' | 3621 | 3460 | 82.79 | |||
3 | A' | 3139 | 2999 | 19.15 | |||
4 | A' | 1660 | 1586 | 184.70 | |||
5 | A' | 1485 | 1419 | 185.74 | |||
6 | A' | 1325 | 1266 | 165.09 | |||
7 | A' | 1152 | 1101 | 24.27 | |||
8 | A' | 893 | 853 | 16.13 | |||
9 | A' | 434 | 415 | 1.89 | |||
10 | A" | 985 | 941 | 24.15 | |||
11 | A" | 629 | 601 | 3.25 | |||
12 | A" | 297 | 284 | 185.12 |
A | B | C |
---|---|---|
2.09479 | 0.20217 | 0.18437 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.640 | 0.000 |
S2 | -0.776 | -0.807 | 0.000 |
N3 | 1.328 | 0.821 | 0.000 |
H4 | -0.552 | 1.577 | 0.000 |
H5 | 1.933 | 0.019 | 0.000 |
H6 | 1.729 | 1.739 | 0.000 |
C1 | S2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.6418 | 1.3405 | 1.0877 | 2.0302 | 2.0492 | S2 | 1.6418 | 2.6603 | 2.3950 | 2.8320 | 3.5719 | N3 | 1.3405 | 2.6603 | 2.0261 | 1.0042 | 1.0019 | H4 | 1.0877 | 2.3950 | 2.0261 | 2.9326 | 2.2865 | H5 | 2.0302 | 2.8320 | 1.0042 | 2.9326 | 1.7317 | H6 | 2.0492 | 3.5719 | 1.0019 | 2.2865 | 1.7317 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H5 | 119.269 | C1 | N3 | H6 | 121.371 | |
S2 | C1 | N3 | 125.963 | S2 | C1 | H4 | 121.342 | |
H5 | N3 | H6 | 119.360 |