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 | -643.243843 |
Energy at 298.15K | -643.251753 |
HF Energy | -642.399664 |
Nuclear repulsion energy | 277.858732 |
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' | 3613 | 3388 | 39.22 | |||
2 | A' | 3266 | 3062 | 0.46 | |||
3 | A' | 3153 | 2957 | 0.16 | |||
4 | A' | 1653 | 1550 | 47.94 | |||
5 | A' | 1517 | 1422 | 5.23 | |||
6 | A' | 1435 | 1345 | 13.86 | |||
7 | A' | 1192 | 1117 | 196.46 | |||
8 | A' | 1041 | 976 | 28.31 | |||
9 | A' | 937 | 879 | 124.65 | |||
10 | A' | 773 | 724 | 7.88 | |||
11 | A' | 720 | 675 | 257.92 | |||
12 | A' | 516 | 484 | 49.30 | |||
13 | A' | 493 | 462 | 26.03 | |||
14 | A' | 302 | 283 | 4.83 | |||
15 | A" | 3730 | 3497 | 48.44 | |||
16 | A" | 3274 | 3070 | 0.83 | |||
17 | A" | 1517 | 1423 | 0.86 | |||
18 | A" | 1415 | 1327 | 262.68 | |||
19 | A" | 1141 | 1070 | 2.72 | |||
20 | A" | 1028 | 964 | 0.71 | |||
21 | A" | 411 | 385 | 0.11 | |||
22 | A" | 338 | 317 | 4.05 | |||
23 | A" | 239 | 224 | 0.80 | |||
24 | A" | 172 | 161 | 45.75 |
A | B | C |
---|---|---|
0.15701 | 0.14597 | 0.14311 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.667 | -0.060 | 0.000 |
S2 | 0.106 | -0.133 | 0.000 |
N3 | 0.531 | 1.488 | 0.000 |
O4 | 0.531 | -0.698 | 1.273 |
O5 | 0.531 | -0.698 | -1.273 |
H6 | -2.029 | -1.085 | 0.000 |
H7 | -1.997 | 0.460 | 0.894 |
H8 | -1.997 | 0.460 | -0.894 |
H9 | 1.062 | 1.700 | 0.835 |
H10 | 1.062 | 1.700 | -0.835 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7751 | 2.6883 | 2.6189 | 2.6189 | 1.0869 | 1.0856 | 1.0856 | 3.3530 | 3.3530 | S2 | 1.7751 | 1.6756 | 1.4556 | 1.4556 | 2.3379 | 2.3608 | 2.3608 | 2.2297 | 2.2297 | N3 | 2.6883 | 1.6756 | 2.5291 | 2.5291 | 3.6292 | 2.8713 | 2.8713 | 1.0122 | 1.0122 | O4 | 2.6189 | 1.4556 | 2.5291 | 2.5454 | 2.8850 | 2.8055 | 3.5249 | 2.4946 | 3.2365 | O5 | 2.6189 | 1.4556 | 2.5291 | 2.5454 | 2.8850 | 3.5249 | 2.8055 | 3.2365 | 2.4946 | H6 | 1.0869 | 2.3379 | 3.6292 | 2.8850 | 2.8850 | 1.7851 | 1.7851 | 4.2435 | 4.2435 | H7 | 1.0856 | 2.3608 | 2.8713 | 2.8055 | 3.5249 | 1.7851 | 1.7889 | 3.3008 | 3.7261 | H8 | 1.0856 | 2.3608 | 2.8713 | 3.5249 | 2.8055 | 1.7851 | 1.7889 | 3.7261 | 3.3008 | H9 | 3.3530 | 2.2297 | 1.0122 | 2.4946 | 3.2365 | 4.2435 | 3.3008 | 3.7261 | 1.6705 | H10 | 3.3530 | 2.2297 | 1.0122 | 3.2365 | 2.4946 | 4.2435 | 3.7261 | 3.3008 | 1.6705 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 102.313 | C1 | S2 | O4 | 107.906 | |
C1 | S2 | O5 | 107.906 | S2 | C1 | H6 | 107.084 | |
S2 | C1 | H7 | 108.834 | S2 | C1 | H8 | 108.834 | |
S2 | N3 | H9 | 109.623 | S2 | N3 | H10 | 109.623 | |
N3 | S2 | O4 | 107.539 | N3 | S2 | O5 | 107.539 | |
O4 | S2 | O5 | 121.929 | H6 | C1 | H7 | 110.510 | |
H6 | C1 | H8 | 110.510 | H7 | C1 | H8 | 110.959 | |
H9 | N3 | H10 | 111.209 |