| |
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 | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -457.592440 |
| Energy at 298.15K | -457.601976 |
| HF Energy | -457.193478 |
| Nuclear repulsion energy | 171.928895 |
| 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 | 3110 | 3016 | ||||
| 2 | A1 | 3024 | 2933 | ||||
| 3 | A1 | 1560 | 1512 | ||||
| 4 | A1 | 1411 | 1368 | ||||
| 5 | A1 | 1010 | 980 | ||||
| 6 | A1 | 597 | 579 | ||||
| 7 | A1 | 276 | 268 | ||||
| 8 | A2 | 3123 | 3028 | ||||
| 9 | A2 | 1535 | 1489 | ||||
| 10 | A2 | 858 | 832 | ||||
| 11 | A2 | 168 | 163 | ||||
| 12 | E | 3124 | 3029 | ||||
| 12 | E | 3123 | 3029 | ||||
| 13 | E | 3109 | 3015 | ||||
| 13 | E | 3109 | 3015 | ||||
| 14 | E | 3026 | 2935 | ||||
| 14 | E | 3026 | 2935 | ||||
| 15 | E | 1550 | 1503 | ||||
| 15 | E | 1550 | 1503 | ||||
| 16 | E | 1543 | 1496 | ||||
| 16 | E | 1543 | 1496 | ||||
| 17 | E | 1383 | 1341 | ||||
| 17 | E | 1383 | 1341 | ||||
| 18 | E | 1005 | 975 | ||||
| 18 | E | 1005 | 975 | ||||
| 19 | E | 892 | 865 | ||||
| 19 | E | 892 | 865 | ||||
| 20 | E | 650 | 630 | ||||
| 20 | E | 650 | 630 | ||||
| 21 | E | 236 | 229 | ||||
| 21 | E | 235 | 228 | ||||
| 22 | E | 184 | 178 | ||||
| 22 | E | 183 | 178 |
| A | B | C |
|---|---|---|
| 0.17959 | 0.17959 | 0.11674 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.000 | 0.000 | 0.645 |
| C2 | 0.000 | 1.682 | -0.301 |
| C3 | 1.457 | -0.841 | -0.301 |
| C4 | -1.457 | -0.841 | -0.301 |
| H5 | 0.000 | 1.520 | -1.389 |
| H6 | -0.894 | 2.253 | -0.015 |
| H7 | 0.894 | 2.253 | -0.015 |
| H8 | 1.316 | -0.760 | -1.389 |
| H9 | 2.398 | -0.352 | -0.015 |
| H10 | 1.504 | -1.900 | -0.015 |
| H11 | -1.316 | -0.760 | -1.389 |
| H12 | -1.504 | -1.900 | -0.015 |
| H13 | -2.398 | -0.352 | -0.015 |
| P1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| P1 | 1.9301 | 1.9301 | 1.9301 | 2.5391 | 2.5117 | 2.5117 | 2.5391 | 2.5117 | 2.5117 | 2.5391 | 2.5117 | 2.5117 | C2 | 1.9301 | 2.9140 | 2.9140 | 1.1000 | 1.0980 | 1.0980 | 2.9803 | 3.1577 | 3.8960 | 2.9803 | 3.8960 | 3.1577 | C3 | 1.9301 | 2.9140 | 2.9140 | 2.9803 | 3.8960 | 3.1577 | 1.1000 | 1.0980 | 1.0980 | 2.9803 | 3.1577 | 3.8960 | C4 | 1.9301 | 2.9140 | 2.9140 | 2.9803 | 3.1577 | 3.8960 | 2.9803 | 3.8960 | 3.1577 | 1.1000 | 1.0980 | 1.0980 | H5 | 2.5391 | 1.1000 | 2.9803 | 2.9803 | 1.7952 | 1.7952 | 2.6330 | 3.3381 | 3.9811 | 2.6330 | 3.9811 | 3.3381 | H6 | 2.5117 | 1.0980 | 3.8960 | 3.1577 | 1.7952 | 1.7872 | 3.9811 | 4.1975 | 4.7953 | 3.3381 | 4.1975 | 3.0081 | H7 | 2.5117 | 1.0980 | 3.1577 | 3.8960 | 1.7952 | 1.7872 | 3.3381 | 3.0081 | 4.1975 | 3.9811 | 4.7953 | 4.1975 | H8 | 2.5391 | 2.9803 | 1.1000 | 2.9803 | 2.6330 | 3.9811 | 3.3381 | 1.7952 | 1.7952 | 2.6330 | 3.3381 | 3.9811 | H9 | 2.5117 | 3.1577 | 1.0980 | 3.8960 | 3.3381 | 4.1975 | 3.0081 | 1.7952 | 1.7872 | 3.9811 | 4.1975 | 4.7953 | H10 | 2.5117 | 3.8960 | 1.0980 | 3.1577 | 3.9811 | 4.7953 | 4.1975 | 1.7952 | 1.7872 | 3.3381 | 3.0081 | 4.1975 | H11 | 2.5391 | 2.9803 | 2.9803 | 1.1000 | 2.6330 | 3.3381 | 3.9811 | 2.6330 | 3.9811 | 3.3381 | 1.7952 | 1.7952 | H12 | 2.5117 | 3.8960 | 3.1577 | 1.0980 | 3.9811 | 4.1975 | 4.7953 | 3.3381 | 4.1975 | 3.0081 | 1.7952 | 1.7872 | H13 | 2.5117 | 3.1577 | 3.8960 | 1.0980 | 3.3381 | 3.0081 | 4.1975 | 3.9811 | 4.7953 | 4.1975 | 1.7952 | 1.7872 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | C2 | H5 | 110.863 | P1 | C2 | H6 | 108.972 | |
| P1 | C2 | H7 | 108.972 | P1 | C3 | H8 | 110.863 | |
| P1 | C3 | H9 | 108.972 | P1 | C3 | H10 | 108.972 | |
| P1 | C4 | H11 | 110.863 | P1 | C4 | H12 | 108.972 | |
| P1 | C4 | H13 | 108.972 | C2 | P1 | C3 | 98.034 | |
| C2 | P1 | C4 | 98.034 | C3 | P1 | C4 | 98.034 | |
| H5 | C2 | H6 | 109.525 | H5 | C2 | H7 | 109.525 | |
| H6 | C2 | H7 | 108.954 | H8 | C3 | H9 | 109.525 | |
| H8 | C3 | H10 | 109.525 | H9 | C3 | H10 | 108.954 | |
| H11 | C4 | H12 | 109.525 | H11 | C4 | H13 | 109.525 | |
| H12 | C4 | H13 | 108.954 |