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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -37.675625 |
Energy at 298.15K | -37.681576 |
HF Energy | -37.121848 |
Nuclear repulsion energy | 63.884039 |
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 | 3710 | 3523 | 27.65 | |||
2 | A | 3578 | 3397 | 15.78 | |||
3 | A | 1691 | 1605 | 76.99 | |||
4 | A | 1448 | 1375 | 331.05 | |||
5 | A | 1093 | 1037 | 72.59 | |||
6 | A | 789 | 749 | 0.82 | |||
7 | A | 630 | 598 | 224.14 | |||
8 | A | 458 | 435 | 10.57 | |||
9 | A | 386 | 366 | 146.05 | |||
10 | B | 3710 | 3523 | 47.59 | |||
11 | B | 3574 | 3393 | 67.92 | |||
12 | B | 1670 | 1586 | 193.35 | |||
13 | B | 1423 | 1351 | 124.93 | |||
14 | B | 1097 | 1041 | 19.46 | |||
15 | B | 661 | 627 | 264.43 | |||
16 | B | 588 | 558 | 144.59 | |||
17 | B | 434 | 412 | 152.89 | |||
18 | B | 397 | 377 | 4.38 |
A | B | C |
---|---|---|
0.34469 | 0.16598 | 0.11276 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.302 |
S2 | 0.000 | 0.000 | 1.366 |
N3 | -0.120 | 1.156 | -1.073 |
N4 | 0.120 | -1.156 | -1.073 |
H5 | 0.000 | 2.013 | -0.536 |
H6 | 0.368 | 1.150 | -1.971 |
H7 | 0.000 | -2.013 | -0.536 |
H8 | -0.368 | -1.150 | -1.971 |
C1 | S2 | N3 | N4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.6677 | 1.3945 | 1.3945 | 2.0264 | 2.0599 | 2.0264 | 2.0599 | S2 | 1.6677 | 2.7016 | 2.7016 | 2.7688 | 3.5482 | 2.7688 | 3.5482 | N3 | 1.3945 | 2.7016 | 2.3235 | 1.0192 | 1.0216 | 3.2160 | 2.4866 | N4 | 1.3945 | 2.7016 | 2.3235 | 3.2160 | 2.4866 | 1.0192 | 1.0216 | H5 | 2.0264 | 2.7688 | 1.0192 | 3.2160 | 1.7143 | 4.0257 | 3.4930 | H6 | 2.0599 | 3.5482 | 1.0216 | 2.4866 | 1.7143 | 3.4930 | 2.4157 | H7 | 2.0264 | 2.7688 | 3.2160 | 1.0192 | 4.0257 | 3.4930 | 1.7143 | H8 | 2.0599 | 3.5482 | 2.4866 | 1.0216 | 3.4930 | 2.4157 | 1.7143 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H5 | 113.260 | C1 | N3 | H6 | 116.126 | |
C1 | N4 | H7 | 113.260 | C1 | N4 | H8 | 116.126 | |
S2 | C1 | N3 | 123.585 | S2 | C1 | N4 | 123.585 | |
N3 | C1 | N4 | 112.830 | H5 | N3 | H6 | 114.282 | |
H7 | N4 | H8 | 114.282 |
Electronic state