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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -835.712397 |
| Energy at 298.15K | |
| HF Energy | -835.262446 |
| Nuclear repulsion energy | 147.822628 |
| 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 | 3138 | 3021 | ||||
| 2 | A | 3125 | 3008 | ||||
| 3 | A | 3036 | 2923 | ||||
| 4 | A | 2547 | 2452 | ||||
| 5 | A | 1496 | 1440 | ||||
| 6 | A | 1480 | 1424 | ||||
| 7 | A | 1406 | 1353 | ||||
| 8 | A | 1013 | 975 | ||||
| 9 | A | 1009 | 971 | ||||
| 10 | A | 900 | 866 | ||||
| 11 | A | 722 | 695 | ||||
| 12 | A | 487 | 469 | ||||
| 13 | A | 307 | 296 | ||||
| 14 | A | 244 | 235 | ||||
| 15 | A | 189 | 182 |
| A | B | C |
|---|---|---|
| 0.53896 | 0.14550 | 0.12004 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.623 | 0.711 | -0.005 |
| S2 | -0.498 | -0.719 | 0.014 |
| S3 | 1.358 | 0.241 | -0.088 |
| H4 | 1.572 | 0.433 | 1.238 |
| H5 | -1.452 | 1.327 | -0.891 |
| H6 | -2.642 | 0.307 | -0.037 |
| H7 | -1.507 | 1.319 | 0.898 |
| C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.8196 | 3.0194 | 3.4395 | 1.0933 | 1.0963 | 1.0940 | S2 | 1.8196 | 2.0923 | 2.6660 | 2.4327 | 2.3777 | 2.4393 | S3 | 3.0194 | 2.0923 | 1.3564 | 3.1184 | 4.0012 | 3.2160 | H4 | 3.4395 | 2.6660 | 1.3564 | 3.8052 | 4.4045 | 3.2220 | H5 | 1.0933 | 2.4327 | 3.1184 | 3.8052 | 1.7847 | 1.7897 | H6 | 1.0963 | 2.3777 | 4.0012 | 4.4045 | 1.7847 | 1.7845 | H7 | 1.0940 | 2.4393 | 3.2160 | 3.2220 | 1.7897 | 1.7845 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | S3 | 100.808 | S2 | C1 | H5 | 110.780 | |
| S2 | C1 | H6 | 106.607 | S2 | C1 | H7 | 111.243 | |
| S2 | S3 | H4 | 99.025 | H5 | C1 | H6 | 109.191 | |
| H5 | C1 | H7 | 109.818 | H6 | C1 | H7 | 109.120 |