| |
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 | -1271.973801 |
| Energy at 298.15K | -1271.979535 |
| Nuclear repulsion energy | 342.192589 |
| 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 | 3221 | 3082 | 5.35 | |||
| 2 | A | 3204 | 3065 | 0.02 | |||
| 3 | A | 3095 | 2961 | 2.90 | |||
| 4 | A | 1545 | 1479 | 9.04 | |||
| 5 | A | 1525 | 1459 | 11.18 | |||
| 6 | A | 1425 | 1364 | 0.40 | |||
| 7 | A | 1025 | 981 | 2.51 | |||
| 8 | A | 1018 | 974 | 2.98 | |||
| 9 | A | 661 | 632 | 0.00 | |||
| 10 | A | 397 | 380 | 0.52 | |||
| 11 | A | 229 | 219 | 0.03 | |||
| 12 | A | 165 | 158 | 0.95 | |||
| 13 | A | 131 | 125 | 2.20 | |||
| 14 | A | 53 | 51 | 2.55 | |||
| 15 | B | 3221 | 3082 | 5.15 | |||
| 16 | B | 3204 | 3065 | 4.08 | |||
| 17 | B | 3095 | 2961 | 22.63 | |||
| 18 | B | 1544 | 1477 | 15.41 | |||
| 19 | B | 1524 | 1458 | 10.79 | |||
| 20 | B | 1428 | 1367 | 7.61 | |||
| 21 | B | 1024 | 980 | 2.45 | |||
| 22 | B | 1016 | 972 | 15.78 | |||
| 23 | B | 660 | 632 | 2.05 | |||
| 24 | B | 399 | 382 | 8.67 | |||
| 25 | B | 229 | 219 | 0.79 | |||
| 26 | B | 163 | 156 | 0.65 | |||
| 27 | B | 78 | 75 | 4.60 |
| A | B | C |
|---|---|---|
| 0.12391 | 0.04157 | 0.04094 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.233 |
| S2 | 0.000 | 1.784 | -0.174 |
| S3 | 0.000 | -1.784 | -0.174 |
| C4 | 1.809 | 1.750 | -0.747 |
| C5 | -1.809 | -1.750 | -0.747 |
| H6 | 1.914 | 2.583 | -1.452 |
| H7 | -1.914 | -2.583 | -1.452 |
| H8 | 2.474 | 1.889 | 0.109 |
| H9 | 2.014 | 0.802 | -1.253 |
| H10 | -2.474 | -1.889 | 0.109 |
| H11 | -2.014 | -0.802 | -1.253 |
| S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.2720 | 2.2720 | 3.2028 | 3.2028 | 4.1883 | 4.1883 | 3.3093 | 3.2979 | 3.3093 | 3.2979 | S2 | 2.2720 | 3.5687 | 1.8983 | 4.0121 | 2.4361 | 4.9366 | 2.4920 | 2.4868 | 4.4377 | 3.4510 | S3 | 2.2720 | 3.5687 | 4.0121 | 1.8983 | 4.9366 | 2.4361 | 4.4377 | 3.4510 | 2.4920 | 2.4868 | C4 | 3.2028 | 1.8983 | 4.0121 | 5.0348 | 1.0956 | 5.7564 | 1.0925 | 1.0938 | 5.6853 | 4.6246 | C5 | 3.2028 | 4.0121 | 1.8983 | 5.0348 | 5.7564 | 1.0956 | 5.6853 | 4.6246 | 1.0925 | 1.0938 | H6 | 4.1883 | 2.4361 | 4.9366 | 1.0956 | 5.7564 | 6.4295 | 1.7972 | 1.7946 | 6.4564 | 5.1890 | H7 | 4.1883 | 4.9366 | 2.4361 | 5.7564 | 1.0956 | 6.4295 | 6.4564 | 5.1890 | 1.7972 | 1.7946 | H8 | 3.3093 | 2.4920 | 4.4377 | 1.0925 | 5.6853 | 1.7972 | 6.4564 | 1.8017 | 6.2251 | 5.4068 | H9 | 3.2979 | 2.4868 | 3.4510 | 1.0938 | 4.6246 | 1.7946 | 5.1890 | 1.8017 | 5.4068 | 4.3354 | H10 | 3.3093 | 4.4377 | 2.4920 | 5.6853 | 1.0925 | 6.4564 | 1.7972 | 6.2251 | 5.4068 | 1.8017 | H11 | 3.2979 | 3.4510 | 2.4868 | 4.6246 | 1.0938 | 5.1890 | 1.7946 | 5.4068 | 4.3354 | 1.8017 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 99.964 | S1 | S3 | C5 | 99.964 | |
| S2 | S1 | S3 | 103.509 | S2 | C4 | H6 | 105.775 | |
| S2 | C4 | H8 | 109.918 | S2 | C4 | H9 | 109.472 | |
| S3 | C5 | H7 | 105.775 | S3 | C5 | H10 | 109.918 | |
| S3 | C5 | H11 | 109.472 | H6 | C4 | H8 | 110.443 | |
| H6 | C4 | H9 | 110.108 | H7 | C5 | H10 | 110.443 | |
| H7 | C5 | H11 | 110.108 | H8 | C4 | H9 | 110.991 | |
| H10 | C5 | H11 | 110.991 |