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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 | -155.396699 |
| Energy at 298.15K | -155.402487 |
| HF Energy | -154.886351 |
| Nuclear repulsion energy | 109.197752 |
| 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 | 3018 | 10.30 | |||
| 2 | A1 | 3186 | 3004 | 6.34 | |||
| 3 | A1 | 1871 | 1765 | 0.39 | |||
| 4 | A1 | 1541 | 1453 | 0.00 | |||
| 5 | A1 | 1494 | 1409 | 0.15 | |||
| 6 | A1 | 1100 | 1037 | 0.97 | |||
| 7 | A1 | 1083 | 1021 | 8.06 | |||
| 8 | A1 | 770 | 727 | 4.43 | |||
| 9 | A2 | 3267 | 3081 | 0.00 | |||
| 10 | A2 | 1207 | 1139 | 0.00 | |||
| 11 | A2 | 991 | 935 | 0.00 | |||
| 12 | A2 | 637 | 601 | 0.00 | |||
| 13 | B1 | 3278 | 3091 | 12.81 | |||
| 14 | B1 | 1133 | 1068 | 0.72 | |||
| 15 | B1 | 907 | 855 | 41.18 | |||
| 16 | B1 | 784 | 740 | 0.85 | |||
| 17 | B1 | 280 | 264 | 3.23 | |||
| 18 | B2 | 3291 | 3104 | 9.97 | |||
| 19 | B2 | 3184 | 3003 | 9.83 | |||
| 20 | B2 | 1508 | 1422 | 0.72 | |||
| 21 | B2 | 1179 | 1112 | 7.98 | |||
| 22 | B2 | 1107 | 1044 | 4.45 | |||
| 23 | B2 | 940 | 886 | 10.91 | |||
| 24 | B2 | 361 | 340 | 0.39 |
| A | B | C |
|---|---|---|
| 0.65312 | 0.22823 | 0.18137 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 1.654 |
| C2 | 0.000 | 0.000 | 0.306 |
| H3 | 0.000 | 0.896 | 2.173 |
| H4 | 0.000 | -0.896 | 2.173 |
| C5 | 0.000 | 0.747 | -0.893 |
| C6 | 0.000 | -0.747 | -0.893 |
| H7 | 0.918 | 0.926 | -1.347 |
| H8 | -0.918 | 0.926 | -1.347 |
| H9 | -0.918 | -0.926 | -1.347 |
| H10 | 0.918 | -0.926 | -1.347 |
| C1 | C2 | H3 | H4 | C5 | C6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3474 | 1.0356 | 1.0356 | 2.6542 | 2.6542 | 3.2720 | 3.2720 | 3.2720 | 3.2720 | C2 | 1.3474 | 2.0709 | 2.0709 | 1.4130 | 1.4130 | 2.1058 | 2.1058 | 2.1058 | 2.1058 | H3 | 1.0356 | 2.0709 | 1.7914 | 3.0703 | 3.4789 | 3.6384 | 3.6384 | 4.0690 | 4.0690 | H4 | 1.0356 | 2.0709 | 1.7914 | 3.4789 | 3.0703 | 4.0690 | 4.0690 | 3.6384 | 3.6384 | C5 | 2.6542 | 1.4130 | 3.0703 | 3.4789 | 1.4937 | 1.0396 | 1.0396 | 1.9618 | 1.9618 | C6 | 2.6542 | 1.4130 | 3.4789 | 3.0703 | 1.4937 | 1.9618 | 1.9618 | 1.0396 | 1.0396 | H7 | 3.2720 | 2.1058 | 3.6384 | 4.0690 | 1.0396 | 1.9618 | 1.8358 | 2.6084 | 1.8529 | H8 | 3.2720 | 2.1058 | 3.6384 | 4.0690 | 1.0396 | 1.9618 | 1.8358 | 1.8529 | 2.6084 | H9 | 3.2720 | 2.1058 | 4.0690 | 3.6384 | 1.9618 | 1.0396 | 2.6084 | 1.8529 | 1.8358 | H10 | 3.2720 | 2.1058 | 4.0690 | 3.6384 | 1.9618 | 1.0396 | 1.8529 | 2.6084 | 1.8358 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C5 | 148.092 | C1 | C2 | C6 | 148.092 | |
| C2 | C1 | H3 | 120.124 | C2 | C1 | H4 | 120.124 | |
| C2 | C5 | C6 | 58.092 | C2 | C5 | H7 | 117.510 | |
| C2 | C5 | H8 | 117.510 | C2 | C6 | C5 | 58.092 | |
| C2 | C6 | H9 | 117.510 | C2 | C6 | H10 | 117.510 | |
| H3 | C1 | H4 | 119.752 | C5 | C2 | C6 | 63.816 | |
| C5 | C6 | H9 | 99.948 | C5 | C6 | H10 | 99.948 | |
| C6 | C5 | H7 | 99.948 | C6 | C5 | H8 | 99.948 | |
| H7 | C5 | H8 | 123.997 | H9 | C6 | H10 | 123.997 |
Electronic state