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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 | -44.443392 |
| Energy at 298.15K | -44.449116 |
| Nuclear repulsion energy | 84.845469 |
| 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 | 3192 | 3084 | 31.86 | |||
| 2 | A | 3179 | 3072 | 0.00 | |||
| 3 | A | 3052 | 2950 | 9.06 | |||
| 4 | A | 1483 | 1433 | 8.43 | |||
| 5 | A | 1464 | 1415 | 10.47 | |||
| 6 | A | 1400 | 1353 | 0.93 | |||
| 7 | A | 1000 | 966 | 5.33 | |||
| 8 | A | 993 | 959 | 3.79 | |||
| 9 | A | 658 | 636 | 0.00 | |||
| 10 | A | 405 | 392 | 0.76 | |||
| 11 | A | 227 | 220 | 0.14 | |||
| 12 | A | 170 | 164 | 1.09 | |||
| 13 | A | 133 | 129 | 2.31 | |||
| 14 | A | 52 | 51 | 3.17 | |||
| 15 | B | 3191 | 3084 | 11.79 | |||
| 16 | B | 3179 | 3072 | 26.05 | |||
| 17 | B | 3052 | 2949 | 68.20 | |||
| 18 | B | 1482 | 1432 | 13.69 | |||
| 19 | B | 1464 | 1415 | 11.30 | |||
| 20 | B | 1403 | 1355 | 10.55 | |||
| 21 | B | 998 | 965 | 1.72 | |||
| 22 | B | 990 | 956 | 17.62 | |||
| 23 | B | 658 | 635 | 1.73 | |||
| 24 | B | 414 | 400 | 11.67 | |||
| 25 | B | 230 | 222 | 1.17 | |||
| 26 | B | 169 | 163 | 0.70 | |||
| 27 | B | 72 | 70 | 4.13 |
| A | B | C |
|---|---|---|
| 0.12788 | 0.03996 | 0.03984 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.196 |
| S2 | 0.000 | 1.798 | -0.183 |
| S3 | 0.000 | -1.798 | -0.183 |
| C4 | 1.841 | 1.834 | -0.701 |
| C5 | -1.841 | -1.834 | -0.701 |
| H6 | 1.948 | 2.707 | -1.377 |
| H7 | -1.948 | -2.707 | -1.377 |
| H8 | 2.484 | 1.957 | 0.190 |
| H9 | 2.100 | 0.903 | -1.241 |
| H10 | -2.484 | -1.957 | 0.190 |
| H11 | -2.100 | -0.903 | -1.241 |
| S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.2663 | 2.2663 | 3.2179 | 3.2179 | 4.2122 | 4.2122 | 3.3184 | 3.3412 | 3.3184 | 3.3412 | S2 | 2.2663 | 3.5959 | 1.9129 | 4.1049 | 2.4589 | 5.0509 | 2.5165 | 2.5156 | 4.5177 | 3.5808 | S3 | 2.2663 | 3.5959 | 4.1049 | 1.9129 | 5.0509 | 2.4589 | 4.5177 | 3.5808 | 2.5165 | 2.5156 | C4 | 3.2179 | 1.9129 | 4.1049 | 5.1976 | 1.1084 | 5.9527 | 1.1058 | 1.1068 | 5.8200 | 4.8283 | C5 | 3.2179 | 4.1049 | 1.9129 | 5.1976 | 5.9527 | 1.1084 | 5.8200 | 4.8283 | 1.1058 | 1.1068 | H6 | 4.2122 | 2.4589 | 5.0509 | 1.1084 | 5.9527 | 6.6699 | 1.8173 | 1.8151 | 6.6219 | 5.4254 | H7 | 4.2122 | 5.0509 | 2.4589 | 5.9527 | 1.1084 | 6.6699 | 6.6219 | 5.4254 | 1.8173 | 1.8151 | H8 | 3.3184 | 2.5165 | 4.5177 | 1.1058 | 5.8200 | 1.8173 | 6.6219 | 1.8183 | 6.3244 | 5.5889 | H9 | 3.3412 | 2.5156 | 3.5808 | 1.1068 | 4.8283 | 1.8151 | 5.4254 | 1.8183 | 5.5889 | 4.5714 | H10 | 3.3184 | 4.5177 | 2.5165 | 5.8200 | 1.1058 | 6.6219 | 1.8173 | 6.3244 | 5.5889 | 1.8183 | H11 | 3.3412 | 3.5808 | 2.5156 | 4.8283 | 1.1068 | 5.4254 | 1.8151 | 5.5889 | 4.5714 | 1.8183 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 100.364 | S1 | S3 | C5 | 100.364 | |
| S2 | S1 | S3 | 104.999 | S2 | C4 | H6 | 105.855 | |
| S2 | C4 | H8 | 110.060 | S2 | C4 | H9 | 109.939 | |
| S3 | C5 | H7 | 105.855 | S3 | C5 | H10 | 110.060 | |
| S3 | C5 | H11 | 109.939 | H6 | C4 | H8 | 110.315 | |
| H6 | C4 | H9 | 110.041 | H7 | C5 | H10 | 110.315 | |
| H7 | C5 | H11 | 110.041 | H8 | C4 | H9 | 110.530 | |
| H10 | C5 | H11 | 110.530 |