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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 | D2H | 1Ag |
| hartrees | |
|---|---|
| Energy at 0K | -154.290154 |
| Energy at 298.15K | -154.293024 |
| HF Energy | -153.674878 |
| Nuclear repulsion energy | 98.006810 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Ag | 3253 | 3155 | ||||
| 2 | Ag | 1539 | 1493 | ||||
| 3 | Ag | 1113 | 1079 | ||||
| 4 | Ag | 953 | 924 | ||||
| 5 | Au | 734 | 711 | ||||
| 6 | Au | 469 | 455 | ||||
| 7 | B1g | 798 | 773 | ||||
| 8 | B1u | 3242 | 3144 | ||||
| 9 | B1u | 1555 | 1508 | ||||
| 10 | B1u | 1041 | 1010 | ||||
| 11 | B2g | 520 | 504 | ||||
| 12 | B2u | 3221 | 3123 | ||||
| 13 | B2u | 1255 | 1217 | ||||
| 14 | B2u | 721 | 699 | ||||
| 15 | B3g | 3207 | 3110 | ||||
| 16 | B3g | 1168 | 1133 | ||||
| 17 | B3g | 855 | 829 | ||||
| 18 | B3u | 558 | 541 |
| A | B | C |
|---|---|---|
| 0.55404 | 0.42436 | 0.24030 |
Point Group is D2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.677 | 0.790 |
| C2 | 0.000 | 0.677 | -0.790 |
| C3 | 0.000 | -0.677 | 0.790 |
| C4 | 0.000 | -0.677 | -0.790 |
| H5 | 0.000 | 1.448 | 1.555 |
| H6 | 0.000 | 1.448 | -1.555 |
| H7 | 0.000 | -1.448 | 1.555 |
| H8 | 0.000 | -1.448 | -1.555 |
| C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5807 | 1.3534 | 2.0809 | 1.0855 | 2.4683 | 2.2575 | 3.1640 | C2 | 1.5807 | 2.0809 | 1.3534 | 2.4683 | 1.0855 | 3.1640 | 2.2575 | C3 | 1.3534 | 2.0809 | 1.5807 | 2.2575 | 3.1640 | 1.0855 | 2.4683 | C4 | 2.0809 | 1.3534 | 1.5807 | 3.1640 | 2.2575 | 2.4683 | 1.0855 | H5 | 1.0855 | 2.4683 | 2.2575 | 3.1640 | 3.1091 | 2.8951 | 4.2483 | H6 | 2.4683 | 1.0855 | 3.1640 | 2.2575 | 3.1091 | 4.2483 | 2.8951 | H7 | 2.2575 | 3.1640 | 1.0855 | 2.4683 | 2.8951 | 4.2483 | 3.1091 | H8 | 3.1640 | 2.2575 | 2.4683 | 1.0855 | 4.2483 | 2.8951 | 3.1091 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 90.000 | C1 | C2 | H6 | 134.751 | |
| C1 | C3 | C4 | 90.000 | C1 | C3 | H7 | 135.249 | |
| C2 | C1 | C3 | 90.000 | C2 | C1 | H5 | 134.751 | |
| C2 | C4 | C3 | 90.000 | C3 | C1 | H5 | 135.249 | |
| C4 | C2 | H6 | 135.249 | C4 | C3 | H7 | 134.751 |