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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 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -192.552474 |
| Energy at 298.15K | -192.559519 |
| HF Energy | -191.946283 |
| Nuclear repulsion energy | 124.378210 |
| 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 | 3831 | 3640 | 20.67 | |||
| 2 | A | 3293 | 3130 | 10.36 | |||
| 3 | A | 3278 | 3115 | 2.95 | |||
| 4 | A | 3189 | 3030 | 5.19 | |||
| 5 | A | 3178 | 3020 | 10.65 | |||
| 6 | A | 3164 | 3007 | 32.65 | |||
| 7 | A | 1543 | 1466 | 16.15 | |||
| 8 | A | 1485 | 1411 | 4.44 | |||
| 9 | A | 1447 | 1375 | 3.58 | |||
| 10 | A | 1329 | 1263 | 90.64 | |||
| 11 | A | 1260 | 1197 | 46.87 | |||
| 12 | A | 1219 | 1158 | 0.24 | |||
| 13 | A | 1215 | 1154 | 7.78 | |||
| 14 | A | 1145 | 1088 | 1.04 | |||
| 15 | A | 1077 | 1024 | 9.00 | |||
| 16 | A | 1063 | 1010 | 23.30 | |||
| 17 | A | 1015 | 964 | 10.80 | |||
| 18 | A | 955 | 908 | 27.15 | |||
| 19 | A | 859 | 817 | 9.85 | |||
| 20 | A | 837 | 796 | 6.38 | |||
| 21 | A | 777 | 738 | 3.62 | |||
| 22 | A | 421 | 400 | 35.06 | |||
| 23 | A | 415 | 394 | 6.28 | |||
| 24 | A | 339 | 322 | 120.21 |
| A | B | C |
|---|---|---|
| 0.55717 | 0.23145 | 0.19946 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.237 | -0.016 | 0.486 |
| C2 | 0.905 | -0.744 | -0.139 |
| C3 | 0.884 | 0.775 | -0.136 |
| O4 | -1.457 | -0.110 | -0.196 |
| H5 | -0.309 | -0.021 | 1.573 |
| H6 | 1.613 | -1.256 | 0.502 |
| H7 | 0.686 | -1.230 | -1.082 |
| H8 | 1.574 | 1.303 | 0.512 |
| H9 | 0.666 | 1.257 | -1.083 |
| H10 | -1.897 | 0.741 | -0.118 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4918 | 1.5067 | 1.4006 | 1.0892 | 2.2270 | 2.1870 | 2.2405 | 2.2126 | 1.9219 | C2 | 1.4918 | 1.5192 | 2.4463 | 2.2200 | 1.0835 | 1.0833 | 2.2501 | 2.2249 | 3.1714 | C3 | 1.5067 | 1.5192 | 2.5036 | 2.2313 | 2.2503 | 2.2254 | 1.0842 | 1.0841 | 2.7814 | O4 | 1.4006 | 2.4463 | 2.5036 | 2.1102 | 3.3500 | 2.5745 | 3.4183 | 2.6761 | 0.9615 | H5 | 1.0892 | 2.2200 | 2.2313 | 2.1102 | 2.5231 | 3.0822 | 2.5343 | 3.1040 | 2.4416 | H6 | 2.2270 | 1.0835 | 2.2503 | 3.3500 | 2.5231 | 1.8360 | 2.5597 | 3.1181 | 4.0854 | H7 | 2.1870 | 1.0833 | 2.2254 | 2.5745 | 3.0822 | 1.8360 | 3.1221 | 2.4863 | 3.3883 | H8 | 2.2405 | 2.2501 | 1.0842 | 3.4183 | 2.5343 | 2.5597 | 3.1221 | 1.8361 | 3.5720 | H9 | 2.2126 | 2.2249 | 1.0841 | 2.6761 | 3.1040 | 3.1181 | 2.4863 | 1.8361 | 2.7863 | H10 | 1.9219 | 3.1714 | 2.7814 | 0.9615 | 2.4416 | 4.0854 | 3.3883 | 3.5720 | 2.7863 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 60.045 | C1 | C2 | H6 | 118.853 | |
| C1 | C2 | H7 | 115.356 | C1 | C3 | C2 | 59.075 | |
| C1 | C3 | H8 | 118.803 | C1 | C3 | H9 | 116.356 | |
| C1 | O4 | H10 | 107.444 | C2 | C1 | C3 | 60.880 | |
| C2 | C1 | O4 | 115.468 | C2 | C1 | H5 | 117.821 | |
| C2 | C3 | H8 | 118.651 | C2 | C3 | H9 | 116.450 | |
| C3 | C1 | O4 | 118.845 | C3 | C1 | H5 | 117.634 | |
| C3 | C2 | H6 | 118.718 | C3 | C2 | H7 | 116.546 | |
| O4 | C1 | H5 | 115.316 | H6 | C2 | H7 | 115.845 | |
| H8 | C3 | H9 | 115.728 |