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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -1272.569699 |
| Energy at 298.15K | -1272.576014 |
| HF Energy | -1271.861111 |
| Nuclear repulsion energy | 364.673051 |
| 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 | 3215 | 3047 | 6.63 | |||
| 2 | A | 3204 | 3037 | 0.06 | |||
| 3 | A | 3098 | 2937 | 4.36 | |||
| 4 | A | 1492 | 1414 | 7.97 | |||
| 5 | A | 1465 | 1389 | 7.87 | |||
| 6 | A | 1392 | 1320 | 0.38 | |||
| 7 | A | 1003 | 951 | 0.83 | |||
| 8 | A | 998 | 946 | 2.45 | |||
| 9 | A | 733 | 695 | 0.12 | |||
| 10 | A | 501 | 475 | 0.25 | |||
| 11 | A | 275 | 261 | 0.32 | |||
| 12 | A | 200 | 189 | 0.96 | |||
| 13 | A | 165 | 156 | 1.67 | |||
| 14 | A | 64 | 61 | 1.90 | |||
| 15 | B | 3214 | 3047 | 3.02 | |||
| 16 | B | 3204 | 3037 | 6.01 | |||
| 17 | B | 3098 | 2937 | 32.92 | |||
| 18 | B | 1490 | 1412 | 12.05 | |||
| 19 | B | 1464 | 1388 | 8.72 | |||
| 20 | B | 1395 | 1322 | 6.63 | |||
| 21 | B | 1002 | 950 | 0.63 | |||
| 22 | B | 993 | 941 | 12.24 | |||
| 23 | B | 731 | 693 | 1.04 | |||
| 24 | B | 495 | 469 | 15.04 | |||
| 25 | B | 279 | 264 | 0.90 | |||
| 26 | B | 198 | 187 | 0.81 | |||
| 27 | B | 95 | 90 | 3.67 |
| A | B | C |
|---|---|---|
| 0.14528 | 0.04656 | 0.04648 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.103 |
| S2 | 0.000 | 1.653 | -0.151 |
| S3 | 0.000 | -1.653 | -0.151 |
| C4 | 1.741 | 1.683 | -0.673 |
| C5 | -1.741 | -1.683 | -0.673 |
| H6 | 1.856 | 2.536 | -1.340 |
| H7 | -1.856 | -2.536 | -1.340 |
| H8 | 2.396 | 1.799 | 0.186 |
| H9 | 1.986 | 0.771 | -1.212 |
| H10 | -2.396 | -1.799 | 0.186 |
| H11 | -1.986 | -0.771 | -1.212 |
| S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.0756 | 2.0756 | 3.0032 | 3.0032 | 3.9809 | 3.9809 | 3.1336 | 3.1457 | 3.1336 | 3.1457 | S2 | 2.0756 | 3.3066 | 1.8175 | 3.7994 | 2.3741 | 4.7338 | 2.4240 | 2.4177 | 4.2162 | 3.3080 | S3 | 2.0756 | 3.3066 | 3.7994 | 1.8175 | 4.7338 | 2.3741 | 4.2162 | 3.3080 | 2.4240 | 2.4177 | C4 | 3.0032 | 1.8175 | 3.7994 | 4.8432 | 1.0891 | 5.5843 | 1.0868 | 1.0876 | 5.4755 | 4.4944 | C5 | 3.0032 | 3.7994 | 1.8175 | 4.8432 | 5.5843 | 1.0891 | 5.4755 | 4.4944 | 1.0868 | 1.0876 | H6 | 3.9809 | 2.3741 | 4.7338 | 1.0891 | 5.5843 | 6.2852 | 1.7793 | 1.7750 | 6.2614 | 5.0704 | H7 | 3.9809 | 4.7338 | 2.3741 | 5.5843 | 1.0891 | 6.2852 | 6.2614 | 5.0704 | 1.7793 | 1.7750 | H8 | 3.1336 | 2.4240 | 4.2162 | 1.0868 | 5.4755 | 1.7793 | 6.2614 | 1.7835 | 5.9928 | 5.2687 | H9 | 3.1457 | 2.4177 | 3.3080 | 1.0876 | 4.4944 | 1.7750 | 5.0704 | 1.7835 | 5.2687 | 4.2601 | H10 | 3.1336 | 4.2162 | 2.4240 | 5.4755 | 1.0868 | 6.2614 | 1.7793 | 5.9928 | 5.2687 | 1.7835 | H11 | 3.1457 | 3.3080 | 2.4177 | 4.4944 | 1.0876 | 5.0704 | 1.7750 | 5.2687 | 4.2601 | 1.7835 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 100.754 | S1 | S3 | C5 | 100.754 | |
| S2 | S1 | S3 | 105.604 | S2 | C4 | H6 | 106.836 | |
| S2 | C4 | H8 | 110.626 | S2 | C4 | H9 | 110.112 | |
| S3 | C5 | H7 | 106.836 | S3 | C5 | H10 | 110.626 | |
| S3 | C5 | H11 | 110.112 | H6 | C4 | H8 | 109.717 | |
| H6 | C4 | H9 | 109.264 | H7 | C5 | H10 | 109.717 | |
| H7 | C5 | H11 | 109.264 | H8 | C4 | H9 | 110.219 | |
| H10 | C5 | H11 | 110.219 |