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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -155.528822 |
| Energy at 298.15K | -155.534615 |
| HF Energy | -154.906736 |
| Nuclear repulsion energy | 109.474510 |
| 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 | 3201 | 3024 | 6.16 | |||
| 2 | A1 | 3188 | 3011 | 4.45 | |||
| 3 | A1 | 1861 | 1758 | 0.72 | |||
| 4 | A1 | 1502 | 1419 | 0.15 | |||
| 5 | A1 | 1461 | 1380 | 0.31 | |||
| 6 | A1 | 1088 | 1027 | 2.23 | |||
| 7 | A1 | 1051 | 992 | 5.35 | |||
| 8 | A1 | 768 | 726 | 3.56 | |||
| 9 | A2 | 3276 | 3094 | 0.00 | |||
| 10 | A2 | 1186 | 1120 | 0.00 | |||
| 11 | A2 | 975 | 920 | 0.00 | |||
| 12 | A2 | 627 | 592 | 0.00 | |||
| 13 | B1 | 3287 | 3104 | 5.19 | |||
| 14 | B1 | 1111 | 1049 | 0.98 | |||
| 15 | B1 | 930 | 879 | 34.87 | |||
| 16 | B1 | 762 | 720 | 1.17 | |||
| 17 | B1 | 295 | 279 | 2.98 | |||
| 18 | B2 | 3297 | 3114 | 4.67 | |||
| 19 | B2 | 3186 | 3009 | 6.10 | |||
| 20 | B2 | 1466 | 1385 | 0.99 | |||
| 21 | B2 | 1160 | 1095 | 7.33 | |||
| 22 | B2 | 1082 | 1022 | 1.90 | |||
| 23 | B2 | 929 | 878 | 11.23 | |||
| 24 | B2 | 356 | 337 | 0.24 |
| A | B | C |
|---|---|---|
| 0.65485 | 0.22967 | 0.18239 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 1.651 |
| C2 | 0.000 | 0.000 | 0.306 |
| H3 | 0.000 | 0.896 | 2.170 |
| H4 | 0.000 | -0.896 | 2.170 |
| C5 | 0.000 | 0.747 | -0.892 |
| C6 | 0.000 | -0.747 | -0.892 |
| H7 | 0.918 | 0.927 | -1.345 |
| H8 | -0.918 | 0.927 | -1.345 |
| H9 | -0.918 | -0.927 | -1.345 |
| H10 | 0.918 | -0.927 | -1.345 |
| C1 | C2 | H3 | H4 | C5 | C6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3446 | 1.0353 | 1.0353 | 2.6507 | 2.6507 | 3.2679 | 3.2679 | 3.2679 | 3.2679 | C2 | 1.3446 | 2.0678 | 2.0678 | 1.4124 | 1.4124 | 2.1046 | 2.1046 | 2.1046 | 2.1046 | H3 | 1.0353 | 2.0678 | 1.7915 | 3.0659 | 3.4752 | 3.6335 | 3.6335 | 4.0647 | 4.0647 | H4 | 1.0353 | 2.0678 | 1.7915 | 3.4752 | 3.0659 | 4.0647 | 4.0647 | 3.6335 | 3.6335 | C5 | 2.6507 | 1.4124 | 3.0659 | 3.4752 | 1.4946 | 1.0395 | 1.0395 | 1.9621 | 1.9621 | C6 | 2.6507 | 1.4124 | 3.4752 | 3.0659 | 1.4946 | 1.9621 | 1.9621 | 1.0395 | 1.0395 | H7 | 3.2679 | 2.1046 | 3.6335 | 4.0647 | 1.0395 | 1.9621 | 1.8364 | 2.6088 | 1.8530 | H8 | 3.2679 | 2.1046 | 3.6335 | 4.0647 | 1.0395 | 1.9621 | 1.8364 | 1.8530 | 2.6088 | H9 | 3.2679 | 2.1046 | 4.0647 | 3.6335 | 1.9621 | 1.0395 | 2.6088 | 1.8530 | 1.8364 | H10 | 3.2679 | 2.1046 | 4.0647 | 3.6335 | 1.9621 | 1.0395 | 1.8530 | 2.6088 | 1.8364 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C5 | 148.056 | C1 | C2 | C6 | 148.056 | |
| C2 | C1 | H3 | 120.094 | C2 | C1 | H4 | 120.094 | |
| C2 | C5 | C6 | 58.056 | C2 | C5 | H7 | 117.460 | |
| C2 | C5 | H8 | 117.460 | C2 | C6 | C5 | 58.056 | |
| C2 | C6 | H9 | 117.460 | C2 | C6 | H10 | 117.460 | |
| H3 | C1 | H4 | 119.812 | C5 | C2 | C6 | 63.888 | |
| C5 | C6 | H9 | 99.928 | C5 | C6 | H10 | 99.928 | |
| C6 | C5 | H7 | 99.928 | C6 | C5 | H8 | 99.928 | |
| H7 | C5 | H8 | 124.090 | H9 | C6 | H10 | 124.090 |