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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 | -643.292594 |
| Energy at 298.15K | -643.300227 |
| HF Energy | -642.399423 |
| Nuclear repulsion energy | 273.855107 |
| 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' | 3478 | 3404 | ||||
| 2 | A' | 3197 | 3129 | ||||
| 3 | A' | 3079 | 3013 | ||||
| 4 | A' | 1585 | 1551 | ||||
| 5 | A' | 1445 | 1414 | ||||
| 6 | A' | 1336 | 1308 | ||||
| 7 | A' | 1115 | 1091 | ||||
| 8 | A' | 974 | 953 | ||||
| 9 | A' | 920 | 901 | ||||
| 10 | A' | 750 | 735 | ||||
| 11 | A' | 697 | 682 | ||||
| 12 | A' | 478 | 468 | ||||
| 13 | A' | 455 | 445 | ||||
| 14 | A' | 288 | 282 | ||||
| 15 | A" | 3586 | 3510 | ||||
| 16 | A" | 3206 | 3138 | ||||
| 17 | A" | 1446 | 1415 | ||||
| 18 | A" | 1335 | 1307 | ||||
| 19 | A" | 1108 | 1084 | ||||
| 20 | A" | 956 | 936 | ||||
| 21 | A" | 377 | 369 | ||||
| 22 | A" | 307 | 301 | ||||
| 23 | A" | 215 | 210 | ||||
| 24 | A" | 143 | 140 |
| A | B | C |
|---|---|---|
| 0.15098 | 0.14245 | 0.14009 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.681 | -0.032 | 0.000 |
| S2 | 0.108 | -0.142 | 0.000 |
| N3 | 0.530 | 1.520 | 0.000 |
| O4 | 0.530 | -0.715 | 1.296 |
| O5 | 0.530 | -0.715 | -1.296 |
| H6 | -2.059 | -1.068 | 0.000 |
| H7 | -1.998 | 0.501 | 0.910 |
| H8 | -1.998 | 0.501 | -0.910 |
| H9 | 1.116 | 1.661 | 0.831 |
| H10 | 1.116 | 1.661 | -0.831 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7931 | 2.7015 | 2.6524 | 2.6524 | 1.1028 | 1.1014 | 1.1014 | 3.3740 | 3.3740 | S2 | 1.7931 | 1.7148 | 1.4785 | 1.4785 | 2.3572 | 2.3833 | 2.3833 | 2.2265 | 2.2265 | N3 | 2.7015 | 1.7148 | 2.5835 | 2.5835 | 3.6608 | 2.8736 | 2.8736 | 1.0271 | 1.0271 | O4 | 2.6524 | 1.4785 | 2.5835 | 2.5927 | 2.9170 | 2.8316 | 3.5690 | 2.4905 | 3.2423 | O5 | 2.6524 | 1.4785 | 2.5835 | 2.5927 | 2.9170 | 3.5690 | 2.8316 | 3.2423 | 2.4905 | H6 | 1.1028 | 2.3572 | 3.6608 | 2.9170 | 2.9170 | 1.8151 | 1.8151 | 4.2688 | 4.2688 | H7 | 1.1014 | 2.3833 | 2.8736 | 2.8316 | 3.5690 | 1.8151 | 1.8203 | 3.3246 | 3.7522 | H8 | 1.1014 | 2.3833 | 2.8736 | 3.5690 | 2.8316 | 1.8151 | 1.8203 | 3.7522 | 3.3246 | H9 | 3.3740 | 2.2265 | 1.0271 | 2.4905 | 3.2423 | 4.2688 | 3.3246 | 3.7522 | 1.6623 | H10 | 3.3740 | 2.2265 | 1.0271 | 3.2423 | 2.4905 | 4.2688 | 3.7522 | 3.3246 | 1.6623 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 100.707 | C1 | S2 | O4 | 107.953 | |
| C1 | S2 | O5 | 107.953 | S2 | C1 | H6 | 106.528 | |
| S2 | C1 | H7 | 108.478 | S2 | C1 | H8 | 108.478 | |
| S2 | N3 | H9 | 105.848 | S2 | N3 | H10 | 105.848 | |
| N3 | S2 | O4 | 107.778 | N3 | S2 | O5 | 107.778 | |
| O4 | S2 | O5 | 122.522 | H6 | C1 | H7 | 110.862 | |
| H6 | C1 | H8 | 110.862 | H7 | C1 | H8 | 111.450 | |
| H9 | N3 | H10 | 108.043 |