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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -155.506071 |
| Energy at 298.15K | -155.511776 |
| HF Energy | -154.936862 |
| Nuclear repulsion energy | 109.539830 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3187 | 3021 | 11.62 | |||
| 2 | A1 | 3172 | 3007 | 7.14 | |||
| 3 | A1 | 1847 | 1751 | 1.60 | |||
| 4 | A1 | 1511 | 1432 | 0.06 | |||
| 5 | A1 | 1470 | 1394 | 0.52 | |||
| 6 | A1 | 1078 | 1022 | 10.44 | |||
| 7 | A1 | 1065 | 1009 | 0.00 | |||
| 8 | A1 | 750 | 711 | 5.71 | |||
| 9 | A2 | 3259 | 3090 | 0.00 | |||
| 10 | A2 | 1188 | 1126 | 0.00 | |||
| 11 | A2 | 970 | 919 | 0.00 | |||
| 12 | A2 | 627 | 595 | 0.00 | |||
| 13 | B1 | 3271 | 3101 | 9.39 | |||
| 14 | B1 | 1122 | 1064 | 3.24 | |||
| 15 | B1 | 790 | 749 | 45.88 | |||
| 16 | B1 | 770 | 730 | 1.65 | |||
| 17 | B1 | 250 | 237 | 3.35 | |||
| 18 | B2 | 3284 | 3113 | 7.80 | |||
| 19 | B2 | 3170 | 3005 | 10.36 | |||
| 20 | B2 | 1479 | 1402 | 1.33 | |||
| 21 | B2 | 1154 | 1094 | 6.73 | |||
| 22 | B2 | 1100 | 1042 | 3.46 | |||
| 23 | B2 | 922 | 874 | 15.76 | |||
| 24 | B2 | 356 | 337 | 0.37 |
| A | B | C |
|---|---|---|
| 0.65311 | 0.23042 | 0.18278 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 1.635 |
| C2 | 0.000 | 0.000 | 0.314 |
| H3 | 0.000 | 0.928 | 2.193 |
| H4 | 0.000 | -0.928 | 2.193 |
| C5 | 0.000 | 0.770 | -0.930 |
| C6 | 0.000 | -0.770 | -0.930 |
| H7 | 0.914 | 1.266 | -1.230 |
| H8 | -0.914 | 1.266 | -1.230 |
| H9 | -0.914 | -1.266 | -1.230 |
| H10 | 0.914 | -1.266 | -1.230 |
| C1 | C2 | H3 | H4 | C5 | C6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3216 | 1.0824 | 1.0824 | 2.6779 | 2.6779 | 3.2635 | 3.2635 | 3.2635 | 3.2635 | C2 | 1.3216 | 2.0956 | 2.0956 | 1.4625 | 1.4625 | 2.1961 | 2.1961 | 2.1961 | 2.1961 | H3 | 1.0824 | 2.0956 | 1.8557 | 3.1261 | 3.5541 | 3.5591 | 3.5591 | 4.1673 | 4.1673 | H4 | 1.0824 | 2.0956 | 1.8557 | 3.5541 | 3.1261 | 4.1673 | 4.1673 | 3.5591 | 3.5591 | C5 | 2.6779 | 1.4625 | 3.1261 | 3.5541 | 1.5408 | 1.0828 | 1.0828 | 2.2525 | 2.2525 | C6 | 2.6779 | 1.4625 | 3.5541 | 3.1261 | 1.5408 | 2.2525 | 2.2525 | 1.0828 | 1.0828 | H7 | 3.2635 | 2.1961 | 3.5591 | 4.1673 | 1.0828 | 2.2525 | 1.8289 | 3.1234 | 2.5320 | H8 | 3.2635 | 2.1961 | 3.5591 | 4.1673 | 1.0828 | 2.2525 | 1.8289 | 2.5320 | 3.1234 | H9 | 3.2635 | 2.1961 | 4.1673 | 3.5591 | 2.2525 | 1.0828 | 3.1234 | 2.5320 | 1.8289 | H10 | 3.2635 | 2.1961 | 4.1673 | 3.5591 | 2.2525 | 1.0828 | 2.5320 | 3.1234 | 1.8289 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C5 | 148.213 | C1 | C2 | C6 | 148.213 | |
| C2 | C1 | H3 | 120.994 | C2 | C1 | H4 | 120.994 | |
| C2 | C5 | C6 | 58.213 | C2 | C5 | H7 | 118.511 | |
| C2 | C5 | H8 | 118.511 | C2 | C6 | C5 | 58.213 | |
| C2 | C6 | H9 | 118.511 | C2 | C6 | H10 | 118.511 | |
| H3 | C1 | H4 | 118.012 | C5 | C2 | C6 | 63.574 | |
| C5 | C6 | H9 | 117.241 | C5 | C6 | H10 | 117.241 | |
| C6 | C5 | H7 | 117.241 | C6 | C5 | H8 | 117.241 | |
| H7 | C5 | H8 | 115.247 | H9 | C6 | H10 | 115.247 |