| |
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 | -192.580422 |
| Energy at 298.15K | -192.587450 |
| HF Energy | -191.921090 |
| Nuclear repulsion energy | 124.140166 |
| 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 | 3860 | 3661 | ||||
| 2 | A | 3304 | 3134 | ||||
| 3 | A | 3288 | 3119 | ||||
| 4 | A | 3208 | 3042 | ||||
| 5 | A | 3196 | 3032 | ||||
| 6 | A | 3173 | 3010 | ||||
| 7 | A | 1559 | 1479 | ||||
| 8 | A | 1502 | 1425 | ||||
| 9 | A | 1455 | 1380 | ||||
| 10 | A | 1328 | 1259 | ||||
| 11 | A | 1258 | 1193 | ||||
| 12 | A | 1227 | 1164 | ||||
| 13 | A | 1214 | 1152 | ||||
| 14 | A | 1165 | 1105 | ||||
| 15 | A | 1105 | 1048 | ||||
| 16 | A | 1094 | 1037 | ||||
| 17 | A | 1013 | 960 | ||||
| 18 | A | 958 | 909 | ||||
| 19 | A | 855 | 811 | ||||
| 20 | A | 836 | 793 | ||||
| 21 | A | 775 | 735 | ||||
| 22 | A | 414 | 393 | ||||
| 23 | A | 408 | 387 | ||||
| 24 | A | 332 | 315 |
| A | B | C |
|---|---|---|
| 0.55709 | 0.22987 | 0.19829 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.236 | -0.015 | 0.487 |
| C2 | 0.911 | -0.743 | -0.138 |
| C3 | 0.885 | 0.775 | -0.138 |
| O4 | -1.463 | -0.113 | -0.199 |
| H5 | -0.310 | -0.020 | 1.572 |
| H6 | 1.617 | -1.252 | 0.506 |
| H7 | 0.701 | -1.237 | -1.077 |
| H8 | 1.571 | 1.308 | 0.508 |
| H9 | 0.669 | 1.260 | -1.081 |
| H10 | -1.906 | 0.739 | -0.105 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4953 | 1.5072 | 1.4085 | 1.0876 | 2.2278 | 2.1946 | 2.2400 | 2.2140 | 1.9252 | C2 | 1.4953 | 1.5175 | 2.4570 | 2.2217 | 1.0823 | 1.0819 | 2.2491 | 2.2268 | 3.1833 | C3 | 1.5072 | 1.5175 | 2.5111 | 2.2322 | 2.2486 | 2.2275 | 1.0829 | 1.0827 | 2.7917 | O4 | 1.4085 | 2.4570 | 2.5111 | 2.1147 | 3.3581 | 2.5919 | 3.4240 | 2.6844 | 0.9649 | H5 | 1.0876 | 2.2217 | 2.2322 | 2.1147 | 2.5228 | 3.0852 | 2.5362 | 3.1037 | 2.4359 | H6 | 2.2278 | 1.0823 | 2.2486 | 3.3581 | 2.5228 | 1.8287 | 2.5605 | 3.1188 | 4.0921 | H7 | 2.1946 | 1.0819 | 2.2275 | 2.5919 | 3.0852 | 1.8287 | 3.1221 | 2.4969 | 3.4127 | H8 | 2.2400 | 2.2491 | 1.0829 | 3.4240 | 2.5362 | 2.5605 | 3.1221 | 1.8286 | 3.5762 | H9 | 2.2140 | 2.2268 | 1.0827 | 2.6844 | 3.1037 | 3.1188 | 2.4969 | 1.8286 | 2.8022 | H10 | 1.9252 | 3.1833 | 2.7917 | 0.9649 | 2.4359 | 4.0921 | 3.4127 | 3.5762 | 2.8022 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 60.029 | C1 | C2 | H6 | 118.729 | |
| C1 | C2 | H7 | 115.830 | C1 | C3 | C2 | 59.256 | |
| C1 | C3 | H8 | 118.816 | C1 | C3 | H9 | 116.538 | |
| C1 | O4 | H10 | 106.930 | C2 | C1 | C3 | 60.715 | |
| C2 | C1 | O4 | 115.557 | C2 | C1 | H5 | 117.803 | |
| C2 | C3 | H8 | 118.800 | C2 | C3 | H9 | 116.845 | |
| C3 | C1 | O4 | 118.875 | C3 | C1 | H5 | 117.788 | |
| C3 | C2 | H6 | 118.796 | C3 | C2 | H7 | 116.960 | |
| O4 | C1 | H5 | 115.216 | H6 | C2 | H7 | 115.341 | |
| H8 | C3 | H9 | 115.219 |