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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 | -192.586459 |
| Energy at 298.15K | -192.593537 |
| HF Energy | -191.928060 |
| Nuclear repulsion energy | 124.480897 |
| 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 | 3939 | 3670 | 32.35 | |||
| 2 | A | 3343 | 3115 | 11.65 | |||
| 3 | A | 3328 | 3101 | 2.81 | |||
| 4 | A | 3248 | 3026 | 6.52 | |||
| 5 | A | 3237 | 3015 | 14.21 | |||
| 6 | A | 3232 | 3010 | 22.94 | |||
| 7 | A | 1575 | 1468 | 14.55 | |||
| 8 | A | 1515 | 1411 | 1.28 | |||
| 9 | A | 1462 | 1362 | 16.32 | |||
| 10 | A | 1328 | 1237 | 66.35 | |||
| 11 | A | 1276 | 1189 | 55.58 | |||
| 12 | A | 1238 | 1154 | 0.48 | |||
| 13 | A | 1227 | 1143 | 5.17 | |||
| 14 | A | 1177 | 1096 | 1.35 | |||
| 15 | A | 1122 | 1045 | 2.98 | |||
| 16 | A | 1110 | 1034 | 18.78 | |||
| 17 | A | 1027 | 956 | 11.65 | |||
| 18 | A | 975 | 908 | 28.28 | |||
| 19 | A | 872 | 812 | 10.87 | |||
| 20 | A | 849 | 791 | 9.50 | |||
| 21 | A | 786 | 732 | 4.73 | |||
| 22 | A | 423 | 394 | 17.85 | |||
| 23 | A | 417 | 389 | 8.29 | |||
| 24 | A | 331 | 308 | 128.54 |
| A | B | C |
|---|---|---|
| 0.56013 | 0.23106 | 0.19924 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.233 | -0.016 | 0.485 |
| C2 | 0.909 | -0.741 | -0.139 |
| C3 | 0.882 | 0.774 | -0.136 |
| O4 | -1.459 | -0.112 | -0.196 |
| H5 | -0.312 | -0.026 | 1.564 |
| H6 | 1.612 | -1.247 | 0.503 |
| H7 | 0.702 | -1.231 | -1.077 |
| H8 | 1.564 | 1.303 | 0.513 |
| H9 | 0.670 | 1.260 | -1.076 |
| H10 | -1.913 | 0.731 | -0.116 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4895 | 1.5015 | 1.4056 | 1.0824 | 2.2182 | 2.1888 | 2.2293 | 2.2089 | 1.9346 | C2 | 1.4895 | 1.5152 | 2.4509 | 2.2143 | 1.0786 | 1.0785 | 2.2430 | 2.2220 | 3.1830 | C3 | 1.5015 | 1.5152 | 2.5042 | 2.2266 | 2.2422 | 2.2225 | 1.0792 | 1.0791 | 2.7960 | O4 | 1.4056 | 2.4509 | 2.5042 | 2.1028 | 3.3482 | 2.5888 | 3.4120 | 2.6810 | 0.9607 | H5 | 1.0824 | 2.2143 | 2.2266 | 2.1028 | 2.5138 | 3.0755 | 2.5280 | 3.0964 | 2.4417 | H6 | 2.2182 | 1.0786 | 2.2422 | 3.3482 | 2.5138 | 1.8236 | 2.5508 | 3.1092 | 4.0897 | H7 | 2.1888 | 1.0785 | 2.2225 | 2.5888 | 3.0755 | 1.8236 | 3.1131 | 2.4911 | 3.4080 | H8 | 2.2293 | 2.2430 | 1.0792 | 3.4120 | 2.5280 | 2.5508 | 3.1131 | 1.8234 | 3.5794 | H9 | 2.2089 | 2.2220 | 1.0791 | 2.6810 | 3.0964 | 3.1092 | 2.4911 | 1.8234 | 2.8056 | H10 | 1.9346 | 3.1830 | 2.7960 | 0.9607 | 2.4417 | 4.0897 | 3.4080 | 3.5794 | 2.8056 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 59.954 | C1 | C2 | H6 | 118.604 | |
| C1 | C2 | H7 | 116.017 | C1 | C3 | C2 | 59.173 | |
| C1 | C3 | H8 | 118.586 | C1 | C3 | H9 | 116.784 | |
| C1 | O4 | H10 | 108.216 | C2 | C1 | C3 | 60.874 | |
| C2 | C1 | O4 | 115.649 | C2 | C1 | H5 | 117.985 | |
| C2 | C3 | H8 | 118.694 | C2 | C3 | H9 | 116.849 | |
| C3 | C1 | O4 | 118.918 | C3 | C1 | H5 | 118.119 | |
| C3 | C2 | H6 | 118.668 | C3 | C2 | H7 | 116.934 | |
| O4 | C1 | H5 | 114.758 | H6 | C2 | H7 | 115.428 | |
| H8 | C3 | H9 | 115.302 |