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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 | C1 | 2A |
| hartrees | |
|---|---|
| Energy at 0K | -153.679856 |
| Energy at 298.15K | -153.684880 |
| HF Energy | -153.389001 |
| Nuclear repulsion energy | 73.752285 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3676 | 3492 | 21.56 | |||
| 2 | A | 3176 | 3018 | 61.13 | |||
| 3 | A | 3156 | 2999 | 5.45 | |||
| 4 | A | 3118 | 2962 | 22.87 | |||
| 5 | A | 3034 | 2883 | 24.15 | |||
| 6 | A | 1571 | 1492 | 3.07 | |||
| 7 | A | 1546 | 1469 | 7.32 | |||
| 8 | A | 1499 | 1424 | 17.08 | |||
| 9 | A | 1463 | 1390 | 4.61 | |||
| 10 | A | 1299 | 1234 | 72.45 | |||
| 11 | A | 1181 | 1122 | 54.30 | |||
| 12 | A | 1110 | 1055 | 5.72 | |||
| 13 | A | 1083 | 1029 | 63.63 | |||
| 14 | A | 934 | 888 | 19.23 | |||
| 15 | A | 662 | 629 | 15.01 | |||
| 16 | A | 415 | 394 | 17.51 | |||
| 17 | A | 370 | 352 | 191.70 | |||
| 18 | A | 184 | 175 | 5.53 |
| A | B | C |
|---|---|---|
| 1.47184 | 0.30659 | 0.26822 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.074 | 0.532 | -0.106 |
| C2 | 1.240 | -0.178 | 0.011 |
| O3 | -1.189 | -0.340 | 0.027 |
| H4 | -0.200 | 1.545 | 0.281 |
| H5 | 1.264 | -1.036 | -0.673 |
| H6 | 2.061 | 0.503 | -0.249 |
| H7 | 1.419 | -0.559 | 1.031 |
| H8 | -2.034 | 0.146 | -0.040 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4981 | 1.4219 | 1.0919 | 2.1379 | 2.1399 | 2.1705 | 1.9993 | C2 | 1.4981 | 2.4346 | 2.2621 | 1.0979 | 1.0977 | 1.1034 | 3.2911 | O3 | 1.4219 | 2.4346 | 2.1440 | 2.6443 | 3.3689 | 2.8029 | 0.9777 | H4 | 1.0919 | 2.2621 | 2.1440 | 3.1174 | 2.5457 | 2.7592 | 2.3290 | H5 | 2.1379 | 1.0979 | 2.6443 | 3.1174 | 1.7843 | 1.7764 | 3.5609 | H6 | 2.1399 | 1.0977 | 3.3689 | 2.5457 | 1.7843 | 1.7830 | 4.1163 | H7 | 2.1705 | 1.1034 | 2.8029 | 2.7592 | 1.7764 | 1.7830 | 3.6836 | H8 | 1.9993 | 3.2911 | 0.9777 | 2.3290 | 3.5609 | 4.1163 | 3.6836 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 109.928 | C1 | C2 | H6 | 110.091 | |
| C1 | C2 | H7 | 112.200 | C1 | O3 | H8 | 111.508 | |
| C2 | C1 | O3 | 112.954 | C2 | C1 | H4 | 120.907 | |
| O3 | C1 | H4 | 116.445 | H5 | C2 | H6 | 108.716 | |
| H5 | C2 | H7 | 107.604 | H6 | C2 | H7 | 108.202 |