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 | -438.153421 |
Energy at 298.15K | -438.157293 |
HF Energy | -437.756551 |
Nuclear repulsion energy | 56.308976 |
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' | 3170 | 2984 | 7.20 | |||
2 | A' | 3081 | 2900 | 22.59 | |||
3 | A' | 2730 | 2569 | 4.44 | |||
4 | A' | 1511 | 1422 | 6.14 | |||
5 | A' | 1379 | 1298 | 6.61 | |||
6 | A' | 1111 | 1046 | 10.47 | |||
7 | A' | 808 | 760 | 0.54 | |||
8 | A' | 732 | 689 | 1.51 | |||
9 | A" | 3172 | 2985 | 8.35 | |||
10 | A" | 1497 | 1409 | 3.89 | |||
11 | A" | 988 | 929 | 3.74 | |||
12 | A" | 238 | 224 | 12.61 |
A | B | C |
---|---|---|
3.45477 | 0.43011 | 0.41247 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.048 | 1.153 | 0.000 |
S2 | -0.048 | -0.666 | 0.000 |
H3 | 1.282 | -0.819 | 0.000 |
H4 | -1.092 | 1.456 | 0.000 |
H5 | 0.431 | 1.548 | 0.891 |
H6 | 0.431 | 1.548 | -0.891 |
C1 | S2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.8191 | 2.3792 | 1.0872 | 1.0865 | 1.0865 | S2 | 1.8191 | 1.3390 | 2.3646 | 2.4344 | 2.4344 | H3 | 2.3792 | 1.3390 | 3.2884 | 2.6691 | 2.6691 | H4 | 1.0872 | 2.3646 | 3.2884 | 1.7677 | 1.7677 | H5 | 1.0865 | 2.4344 | 2.6691 | 1.7677 | 1.7829 | H6 | 1.0865 | 2.4344 | 2.6691 | 1.7677 | 1.7829 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H3 | 96.583 | S2 | C1 | H4 | 106.151 | |
S2 | C1 | H5 | 111.316 | S2 | C1 | H6 | 111.316 | |
H4 | C1 | H5 | 108.822 | H4 | C1 | H6 | 108.822 | |
H5 | C1 | H6 | 110.271 |