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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 | -151.630756 |
| Energy at 298.15K | -151.635780 |
| HF Energy | -151.496822 |
| Nuclear repulsion energy | 75.483883 |
| 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 | 3581 | 3183 | 5.76 | |||
| 2 | A | 3527 | 3135 | 1.63 | |||
| 3 | A | 3485 | 3098 | 8.77 | |||
| 4 | A | 3395 | 3018 | 6.03 | |||
| 5 | A | 3324 | 2955 | 9.55 | |||
| 6 | A | 1716 | 1525 | 3.68 | |||
| 7 | A | 1700 | 1511 | 1.90 | |||
| 8 | A | 1670 | 1484 | 8.86 | |||
| 9 | A | 1624 | 1444 | 31.01 | |||
| 10 | A | 1356 | 1205 | 64.20 | |||
| 11 | A | 1346 | 1197 | 4.26 | |||
| 12 | A | 1225 | 1089 | 3.34 | |||
| 13 | A | 1202 | 1069 | 2.60 | |||
| 14 | A | 1062 | 944 | 1.95 | |||
| 15 | A | 907 | 806 | 8.08 | |||
| 16 | A | 488 | 434 | 1.53 | |||
| 17 | A | 328 | 292 | 5.74 | |||
| 18 | A | 197 | 175 | 1.02 |
| A | B | C |
|---|---|---|
| 1.38486 | 0.35178 | 0.29950 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.095 | -0.599 | -0.053 |
| C2 | -1.140 | 0.187 | 0.018 |
| C3 | 1.202 | 0.259 | 0.101 |
| H4 | -1.978 | -0.510 | -0.182 |
| H5 | -1.289 | 0.643 | 1.021 |
| H6 | -1.160 | 1.000 | -0.740 |
| H7 | 2.154 | -0.281 | -0.028 |
| H8 | 1.144 | 1.264 | -0.356 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4650 | 1.4096 | 2.0785 | 2.1473 | 2.1456 | 2.0837 | 2.1602 | C2 | 1.4650 | 2.3443 | 1.1082 | 1.1120 | 1.1123 | 3.3269 | 2.5532 | C3 | 1.4096 | 2.3443 | 3.2839 | 2.6828 | 2.6145 | 1.1020 | 1.1053 | H4 | 2.0785 | 1.1082 | 3.2839 | 1.8037 | 1.8059 | 4.1409 | 3.5956 | H5 | 2.1473 | 1.1120 | 2.6828 | 1.8037 | 1.8017 | 3.7154 | 2.8636 | H6 | 2.1456 | 1.1123 | 2.6145 | 1.8059 | 1.8017 | 3.6236 | 2.3514 | H7 | 2.0837 | 3.3269 | 1.1020 | 4.1409 | 3.7154 | 3.6236 | 1.8748 | H8 | 2.1602 | 2.5532 | 1.1053 | 3.5956 | 2.8636 | 2.3514 | 1.8748 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 106.929 | O1 | C2 | H5 | 112.145 | |
| O1 | C2 | H6 | 111.988 | O1 | C3 | H7 | 111.536 | |
| O1 | C3 | H8 | 117.891 | C2 | O1 | C3 | 109.266 | |
| H4 | C2 | H5 | 108.658 | H4 | C2 | H6 | 108.832 | |
| H5 | C2 | H6 | 108.196 | H7 | C3 | H8 | 116.284 |