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 | -644.076633 |
Energy at 298.15K | -644.084276 |
HF Energy | -643.791920 |
Nuclear repulsion energy | 273.935799 |
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' | 3487 | 3342 | 27.94 | |||
2 | A' | 3213 | 3080 | 0.09 | |||
3 | A' | 3094 | 2965 | 0.45 | |||
4 | A' | 1580 | 1515 | 26.59 | |||
5 | A' | 1442 | 1382 | 6.03 | |||
6 | A' | 1333 | 1278 | 9.80 | |||
7 | A' | 1109 | 1063 | 173.89 | |||
8 | A' | 976 | 935 | 21.07 | |||
9 | A' | 899 | 862 | 76.99 | |||
10 | A' | 733 | 703 | 143.20 | |||
11 | A' | 690 | 662 | 89.86 | |||
12 | A' | 474 | 454 | 48.83 | |||
13 | A' | 451 | 432 | 15.70 | |||
14 | A' | 287 | 275 | 4.44 | |||
15 | A" | 3595 | 3446 | 38.57 | |||
16 | A" | 3222 | 3088 | 0.18 | |||
17 | A" | 1443 | 1383 | 2.06 | |||
18 | A" | 1325 | 1270 | 196.85 | |||
19 | A" | 1099 | 1053 | 11.74 | |||
20 | A" | 958 | 919 | 0.61 | |||
21 | A" | 377 | 361 | 0.29 | |||
22 | A" | 311 | 298 | 2.70 | |||
23 | A" | 213 | 204 | 0.76 | |||
24 | A" | 164 | 157 | 43.71 |
A | B | C |
---|---|---|
0.15124 | 0.14245 | 0.13994 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.684 | -0.036 | 0.000 |
S2 | 0.107 | -0.140 | 0.000 |
N3 | 0.532 | 1.517 | 0.000 |
O4 | 0.532 | -0.714 | 1.296 |
O5 | 0.532 | -0.714 | -1.296 |
H6 | -2.055 | -1.069 | 0.000 |
H7 | -2.000 | 0.493 | 0.906 |
H8 | -2.000 | 0.493 | -0.906 |
H9 | 1.108 | 1.669 | 0.831 |
H10 | 1.108 | 1.669 | -0.831 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7936 | 2.7056 | 2.6546 | 2.6546 | 1.0972 | 1.0959 | 1.0959 | 3.3750 | 3.3750 | S2 | 1.7936 | 1.7108 | 1.4797 | 1.4797 | 2.3525 | 2.3792 | 2.3792 | 2.2284 | 2.2284 | N3 | 2.7056 | 1.7108 | 2.5802 | 2.5802 | 3.6572 | 2.8771 | 2.8771 | 1.0229 | 1.0229 | O4 | 2.6546 | 1.4797 | 2.5802 | 2.5923 | 2.9146 | 2.8316 | 3.5659 | 2.4951 | 3.2460 | O5 | 2.6546 | 1.4797 | 2.5802 | 2.5923 | 2.9146 | 3.5659 | 2.8316 | 3.2460 | 2.4951 | H6 | 1.0972 | 2.3525 | 3.6572 | 2.9146 | 2.9146 | 1.8065 | 1.8065 | 4.2646 | 4.2646 | H7 | 1.0959 | 2.3792 | 2.8771 | 2.8316 | 3.5659 | 1.8065 | 1.8121 | 3.3235 | 3.7495 | H8 | 1.0959 | 2.3792 | 2.8771 | 3.5659 | 2.8316 | 1.8065 | 1.8121 | 3.7495 | 3.3235 | H9 | 3.3750 | 2.2284 | 1.0229 | 2.4951 | 3.2460 | 4.2646 | 3.3235 | 3.7495 | 1.6629 | H10 | 3.3750 | 2.2284 | 1.0229 | 3.2460 | 2.4951 | 4.2646 | 3.7495 | 3.3235 | 1.6629 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 101.052 | C1 | S2 | O4 | 108.004 | |
C1 | S2 | O5 | 108.004 | S2 | C1 | H6 | 106.433 | |
S2 | C1 | H7 | 108.426 | S2 | C1 | H8 | 108.426 | |
S2 | N3 | H9 | 106.475 | S2 | N3 | H10 | 106.475 | |
N3 | S2 | O4 | 107.717 | N3 | S2 | O5 | 107.717 | |
O4 | S2 | O5 | 122.310 | H6 | C1 | H7 | 110.916 | |
H6 | C1 | H8 | 110.916 | H7 | C1 | H8 | 111.528 | |
H9 | N3 | H10 | 108.751 |