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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 | -153.949606 |
| Energy at 298.15K | -153.954639 |
| HF Energy | -153.448256 |
| Nuclear repulsion energy | 76.915751 |
| 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 | 3260 | 3191 | ||||
| 2 | A | 3161 | 3094 | ||||
| 3 | A | 3107 | 3041 | ||||
| 4 | A | 3090 | 3025 | ||||
| 5 | A | 3017 | 2953 | ||||
| 6 | A | 1496 | 1464 | ||||
| 7 | A | 1495 | 1463 | ||||
| 8 | A | 1479 | 1448 | ||||
| 9 | A | 1451 | 1420 | ||||
| 10 | A | 1287 | 1260 | ||||
| 11 | A | 1256 | 1229 | ||||
| 12 | A | 1170 | 1145 | ||||
| 13 | A | 1132 | 1108 | ||||
| 14 | A | 985 | 964 | ||||
| 15 | A | 703 | 688 | ||||
| 16 | A | 440 | 430 | ||||
| 17 | A | 309 | 302 | ||||
| 18 | A | 183 | 179 |
| A | B | C |
|---|---|---|
| 1.50918 | 0.35878 | 0.30912 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.090 | -0.560 | -0.044 |
| C2 | -1.129 | 0.173 | 0.015 |
| C3 | 1.195 | 0.236 | 0.082 |
| H4 | -1.949 | -0.553 | -0.116 |
| H5 | -1.240 | 0.684 | 0.992 |
| H6 | -1.178 | 0.931 | -0.795 |
| H7 | 2.134 | -0.316 | -0.038 |
| H8 | 1.119 | 1.278 | -0.270 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4240 | 1.3670 | 2.0399 | 2.0957 | 2.0956 | 2.0586 | 2.1178 | C2 | 1.4240 | 2.3261 | 1.1023 | 1.1083 | 1.1100 | 3.3005 | 2.5213 | C3 | 1.3670 | 2.3261 | 3.2467 | 2.6384 | 2.6229 | 1.0957 | 1.1023 | H4 | 2.0399 | 1.1023 | 3.2467 | 1.8053 | 1.8044 | 4.0904 | 3.5755 | H5 | 2.0957 | 1.1083 | 2.6384 | 1.8053 | 1.8051 | 3.6673 | 2.7410 | H6 | 2.0956 | 1.1100 | 2.6229 | 1.8044 | 1.8051 | 3.6187 | 2.3812 | H7 | 2.0586 | 3.3005 | 1.0957 | 4.0904 | 3.6673 | 3.6187 | 1.9035 | H8 | 2.1178 | 2.5213 | 1.1023 | 3.5755 | 2.7410 | 2.3812 | 1.9035 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 107.008 | O1 | C2 | H5 | 111.092 | |
| O1 | C2 | H6 | 110.972 | O1 | C3 | H7 | 112.957 | |
| O1 | C3 | H8 | 117.705 | C2 | O1 | C3 | 112.883 | |
| H4 | C2 | H5 | 109.510 | H4 | C2 | H6 | 109.300 | |
| H5 | C2 | H6 | 108.923 | H7 | C3 | H8 | 119.990 |