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 | -489.393113 |
Energy at 298.15K | -489.396985 |
HF Energy | -489.098367 |
Nuclear repulsion energy | 92.215492 |
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' | 3610 | 3534 | 0.00 | |||
2 | A' | 3478 | 3404 | 0.00 | |||
3 | A' | 3115 | 3049 | 0.00 | |||
4 | A' | 1711 | 1674 | 0.00 | |||
5 | A' | 1474 | 1443 | 0.00 | |||
6 | A' | 1319 | 1291 | 0.00 | |||
7 | A' | 1168 | 1144 | 0.00 | |||
8 | A' | 814 | 796 | 0.00 | |||
9 | A' | 427 | 418 | 0.00 | |||
10 | A" | 988 | 967 | 0.00 | |||
11 | A" | 685 | 670 | 0.00 | |||
12 | A" | 535 | 524 | 0.00 |
A | B | C |
---|---|---|
2.00873 | 0.19096 | 0.17438 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.674 | 0.000 |
S2 | -0.781 | -0.851 | 0.000 |
N3 | 1.338 | 0.873 | 0.000 |
H4 | -0.584 | 1.598 | 0.000 |
H5 | 1.962 | 0.067 | 0.000 |
H6 | 1.743 | 1.806 | 0.000 |
C1 | S2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.7136 | 1.3531 | 1.0932 | 2.0534 | 2.0782 | S2 | 1.7136 | 2.7319 | 2.4577 | 2.8920 | 3.6646 | N3 | 1.3531 | 2.7319 | 2.0545 | 1.0186 | 1.0168 | H4 | 1.0932 | 2.4577 | 2.0545 | 2.9705 | 2.3360 | H5 | 2.0534 | 2.8920 | 1.0186 | 2.9705 | 1.7522 | H6 | 2.0782 | 3.6646 | 1.0168 | 2.3360 | 1.7522 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H5 | 119.279 | C1 | N3 | H6 | 121.896 | |
S2 | C1 | N3 | 125.542 | S2 | C1 | H4 | 120.630 | |
H5 | N3 | H6 | 118.826 |