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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 | -155.495808 |
| Energy at 298.15K | -155.501556 |
| HF Energy | -154.923928 |
| Nuclear repulsion energy | 109.101311 |
| 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 | 3174 | 3016 | 11.04 | |||
| 2 | A1 | 3161 | 3003 | 6.93 | |||
| 3 | A1 | 1844 | 1752 | 1.04 | |||
| 4 | A1 | 1502 | 1427 | 0.03 | |||
| 5 | A1 | 1458 | 1385 | 0.70 | |||
| 6 | A1 | 1075 | 1022 | 4.22 | |||
| 7 | A1 | 1055 | 1002 | 5.45 | |||
| 8 | A1 | 755 | 717 | 4.52 | |||
| 9 | A2 | 3248 | 3086 | 0.00 | |||
| 10 | A2 | 1184 | 1125 | 0.00 | |||
| 11 | A2 | 970 | 922 | 0.00 | |||
| 12 | A2 | 624 | 593 | 0.00 | |||
| 13 | B1 | 3260 | 3098 | 11.81 | |||
| 14 | B1 | 1112 | 1057 | 2.43 | |||
| 15 | B1 | 879 | 835 | 38.82 | |||
| 16 | B1 | 769 | 731 | 0.85 | |||
| 17 | B1 | 272 | 259 | 4.78 | |||
| 18 | B2 | 3271 | 3109 | 9.06 | |||
| 19 | B2 | 3158 | 3001 | 10.36 | |||
| 20 | B2 | 1468 | 1395 | 1.62 | |||
| 21 | B2 | 1148 | 1091 | 6.41 | |||
| 22 | B2 | 1079 | 1025 | 3.22 | |||
| 23 | B2 | 920 | 874 | 13.40 | |||
| 24 | B2 | 351 | 334 | 0.34 |
| A | B | C |
|---|---|---|
| 0.64960 | 0.22818 | 0.18117 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 1.643 |
| C2 | 0.000 | 0.000 | 0.316 |
| H3 | 0.000 | 0.931 | 2.201 |
| H4 | 0.000 | -0.931 | 2.201 |
| C5 | 0.000 | 0.772 | -0.934 |
| C6 | 0.000 | -0.772 | -0.934 |
| H7 | 0.917 | 1.270 | -1.237 |
| H8 | -0.917 | 1.270 | -1.237 |
| H9 | -0.917 | -1.270 | -1.237 |
| H10 | 0.917 | -1.270 | -1.237 |
| C1 | C2 | H3 | H4 | C5 | C6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3274 | 1.0858 | 1.0858 | 2.6909 | 2.6909 | 3.2787 | 3.2787 | 3.2787 | 3.2787 | C2 | 1.3274 | 2.1030 | 2.1030 | 1.4696 | 1.4696 | 2.2056 | 2.2056 | 2.2056 | 2.2056 | H3 | 1.0858 | 2.1030 | 1.8628 | 3.1398 | 3.5687 | 3.5747 | 3.5747 | 4.1844 | 4.1844 | H4 | 1.0858 | 2.1030 | 1.8628 | 3.5687 | 3.1398 | 4.1844 | 4.1844 | 3.5747 | 3.5747 | C5 | 2.6909 | 1.4696 | 3.1398 | 3.5687 | 1.5445 | 1.0862 | 1.0862 | 2.2588 | 2.2588 | C6 | 2.6909 | 1.4696 | 3.5687 | 3.1398 | 1.5445 | 2.2588 | 2.2588 | 1.0862 | 1.0862 | H7 | 3.2787 | 2.2056 | 3.5747 | 4.1844 | 1.0862 | 2.2588 | 1.8339 | 3.1324 | 2.5394 | H8 | 3.2787 | 2.2056 | 3.5747 | 4.1844 | 1.0862 | 2.2588 | 1.8339 | 2.5394 | 3.1324 | H9 | 3.2787 | 2.2056 | 4.1844 | 3.5747 | 2.2588 | 1.0862 | 3.1324 | 2.5394 | 1.8339 | H10 | 3.2787 | 2.2056 | 4.1844 | 3.5747 | 2.2588 | 1.0862 | 2.5394 | 3.1324 | 1.8339 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C5 | 148.298 | C1 | C2 | C6 | 148.298 | |
| C2 | C1 | H3 | 120.930 | C2 | C1 | H4 | 120.930 | |
| C2 | C5 | C6 | 58.298 | C2 | C5 | H7 | 118.538 | |
| C2 | C5 | H8 | 118.538 | C2 | C6 | C5 | 58.298 | |
| C2 | C6 | H9 | 118.538 | C2 | C6 | H10 | 118.538 | |
| H3 | C1 | H4 | 118.140 | C5 | C2 | C6 | 63.404 | |
| C5 | C6 | H9 | 117.254 | C5 | C6 | H10 | 117.254 | |
| C6 | C5 | H7 | 117.254 | C6 | C5 | H8 | 117.254 | |
| H7 | C5 | H8 | 115.167 | H9 | C6 | H10 | 115.167 |