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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 | C1 | 2A |
| hartrees | |
|---|---|
| Energy at 0K | -152.921211 |
| Energy at 298.15K | -152.926177 |
| HF Energy | -152.598126 |
| Nuclear repulsion energy | 73.491216 |
| 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 | 3492 | 3418 | ||||
| 2 | A | 3114 | 3048 | ||||
| 3 | A | 3090 | 3024 | ||||
| 4 | A | 3071 | 3006 | ||||
| 5 | A | 2995 | 2932 | ||||
| 6 | A | 1576 | 1543 | ||||
| 7 | A | 1555 | 1522 | ||||
| 8 | A | 1475 | 1444 | ||||
| 9 | A | 1459 | 1428 | ||||
| 10 | A | 1297 | 1270 | ||||
| 11 | A | 1167 | 1143 | ||||
| 12 | A | 1101 | 1078 | ||||
| 13 | A | 1046 | 1024 | ||||
| 14 | A | 906 | 887 | ||||
| 15 | A | 669 | 655 | ||||
| 16 | A | 394 | 385 | ||||
| 17 | A | 360 | 352 | ||||
| 18 | A | 171 | 167 |
| A | B | C |
|---|---|---|
| 1.45026 | 0.30553 | 0.26690 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.080 | 0.536 | -0.109 |
| C2 | 1.245 | -0.179 | 0.011 |
| O3 | -1.190 | -0.347 | 0.029 |
| H4 | -0.185 | 1.547 | 0.295 |
| H5 | 1.240 | -1.064 | -0.639 |
| H6 | 2.061 | 0.489 | -0.297 |
| H7 | 1.441 | -0.518 | 1.044 |
| H8 | -2.028 | 0.181 | -0.044 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5102 | 1.4250 | 1.0945 | 2.1409 | 2.1496 | 2.1801 | 1.9813 | C2 | 1.5102 | 2.4409 | 2.2592 | 1.0986 | 1.0983 | 1.1041 | 3.2933 | O3 | 1.4250 | 2.4409 | 2.1612 | 2.6204 | 3.3724 | 2.8252 | 0.9931 | H4 | 1.0945 | 2.2592 | 2.1612 | 3.1181 | 2.5522 | 2.7325 | 2.3198 | H5 | 2.1409 | 1.0986 | 2.6204 | 3.1181 | 1.7892 | 1.7808 | 3.5477 | H6 | 2.1496 | 1.0983 | 3.3724 | 2.5522 | 1.7892 | 1.7874 | 4.1084 | H7 | 2.1801 | 1.1041 | 2.8252 | 2.7325 | 1.7808 | 1.7874 | 3.7020 | H8 | 1.9813 | 3.2933 | 0.9931 | 2.3198 | 3.5477 | 4.1084 | 3.7020 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 109.282 | C1 | C2 | H6 | 109.983 | |
| C1 | C2 | H7 | 112.065 | C1 | O3 | H8 | 108.729 | |
| C2 | C1 | O3 | 112.490 | C2 | C1 | H4 | 119.445 | |
| O3 | C1 | H4 | 117.536 | H5 | C2 | H6 | 109.060 | |
| H5 | C2 | H7 | 107.890 | H6 | C2 | H7 | 108.495 |