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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 | -155.458393 |
| Energy at 298.15K | -155.464634 |
| HF Energy | -154.908901 |
| Nuclear repulsion energy | 113.338275 |
| 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 | 3299 | 3089 | 21.73 | |||
| 2 | A1 | 3141 | 2941 | 37.81 | |||
| 3 | A1 | 1648 | 1543 | 0.72 | |||
| 4 | A1 | 1550 | 1452 | 0.07 | |||
| 5 | A1 | 1261 | 1181 | 0.78 | |||
| 6 | A1 | 1173 | 1099 | 0.02 | |||
| 7 | A1 | 1042 | 976 | 0.00 | |||
| 8 | A1 | 932 | 872 | 0.93 | |||
| 9 | A2 | 3193 | 2990 | 0.00 | |||
| 10 | A2 | 1202 | 1126 | 0.00 | |||
| 11 | A2 | 1061 | 993 | 0.00 | |||
| 12 | A2 | 915 | 857 | 0.00 | |||
| 13 | A2 | 290 | 271 | 0.00 | |||
| 14 | B1 | 3206 | 3002 | 49.10 | |||
| 15 | B1 | 1131 | 1059 | 4.43 | |||
| 16 | B1 | 900 | 842 | 12.81 | |||
| 17 | B1 | 657 | 615 | 41.75 | |||
| 18 | B2 | 3268 | 3060 | 13.16 | |||
| 19 | B2 | 3136 | 2937 | 35.80 | |||
| 20 | B2 | 1528 | 1431 | 0.00 | |||
| 21 | B2 | 1368 | 1281 | 10.13 | |||
| 22 | B2 | 1267 | 1186 | 3.15 | |||
| 23 | B2 | 942 | 882 | 9.48 | |||
| 24 | B2 | 855 | 800 | 1.38 |
| A | B | C |
|---|---|---|
| 0.43269 | 0.41133 | 0.22902 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.674 | 0.812 |
| C2 | 0.000 | -0.674 | 0.812 |
| C3 | 0.000 | 0.782 | -0.697 |
| C4 | 0.000 | -0.782 | -0.697 |
| H5 | 0.000 | 1.419 | 1.595 |
| H6 | 0.000 | -1.419 | 1.595 |
| H7 | 0.887 | 1.237 | -1.141 |
| H8 | -0.887 | -1.237 | -1.141 |
| H9 | -0.887 | 1.237 | -1.141 |
| H10 | 0.887 | -1.237 | -1.141 |
| C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3470 | 1.5125 | 2.0963 | 1.0819 | 2.2348 | 2.2174 | 2.8721 | 2.2174 | 2.8721 | C2 | 1.3470 | 2.0963 | 1.5125 | 2.2348 | 1.0819 | 2.8721 | 2.2174 | 2.8721 | 2.2174 | C3 | 1.5125 | 2.0963 | 1.5641 | 2.3793 | 3.1782 | 1.0909 | 2.2492 | 1.0909 | 2.2492 | C4 | 2.0963 | 1.5125 | 1.5641 | 3.1782 | 2.3793 | 2.2492 | 1.0909 | 2.2492 | 1.0909 | H5 | 1.0819 | 2.2348 | 2.3793 | 3.1782 | 2.8387 | 2.8823 | 3.9153 | 2.8823 | 3.9153 | H6 | 2.2348 | 1.0819 | 3.1782 | 2.3793 | 2.8387 | 3.9153 | 2.8823 | 3.9153 | 2.8823 | H7 | 2.2174 | 2.8721 | 1.0909 | 2.2492 | 2.8823 | 3.9153 | 3.0434 | 1.7730 | 2.4735 | H8 | 2.8721 | 2.2174 | 2.2492 | 1.0909 | 3.9153 | 2.8823 | 3.0434 | 2.4735 | 1.7730 | H9 | 2.2174 | 2.8721 | 1.0909 | 2.2492 | 2.8823 | 3.9153 | 1.7730 | 2.4735 | 3.0434 | H10 | 2.8721 | 2.2174 | 2.2492 | 1.0909 | 3.9153 | 2.8823 | 2.4735 | 1.7730 | 3.0434 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 94.114 | C1 | C2 | H6 | 133.582 | |
| C1 | C3 | C4 | 85.886 | C1 | C3 | H7 | 115.854 | |
| C1 | C3 | H9 | 115.854 | C2 | C1 | C3 | 94.114 | |
| C2 | C1 | H5 | 133.582 | C2 | C4 | C3 | 85.886 | |
| C2 | C4 | H8 | 115.854 | C2 | C4 | H10 | 115.854 | |
| C3 | C1 | H5 | 132.304 | C3 | C4 | H8 | 114.636 | |
| C3 | C4 | H10 | 114.636 | C4 | C2 | H6 | 132.304 | |
| C4 | C3 | H7 | 114.636 | C4 | C3 | H9 | 114.636 | |
| H7 | C3 | H9 | 108.712 | H8 | C4 | H10 | 108.712 |
Electronic state