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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 | -192.500599 |
| Energy at 298.15K | -192.507666 |
| HF Energy | -191.906104 |
| Nuclear repulsion energy | 124.270100 |
| 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 | 3801 | 3568 | 21.61 | |||
| 2 | A | 3304 | 3101 | 11.39 | |||
| 3 | A | 3289 | 3087 | 3.11 | |||
| 4 | A | 3214 | 3017 | 4.98 | |||
| 5 | A | 3204 | 3007 | 11.00 | |||
| 6 | A | 3186 | 2991 | 32.68 | |||
| 7 | A | 1575 | 1478 | 13.84 | |||
| 8 | A | 1511 | 1419 | 2.07 | |||
| 9 | A | 1474 | 1384 | 6.53 | |||
| 10 | A | 1354 | 1270 | 98.94 | |||
| 11 | A | 1282 | 1204 | 37.29 | |||
| 12 | A | 1238 | 1162 | 0.78 | |||
| 13 | A | 1232 | 1156 | 6.06 | |||
| 14 | A | 1174 | 1102 | 0.91 | |||
| 15 | A | 1116 | 1047 | 8.47 | |||
| 16 | A | 1108 | 1040 | 14.46 | |||
| 17 | A | 1029 | 966 | 8.64 | |||
| 18 | A | 977 | 917 | 25.41 | |||
| 19 | A | 872 | 818 | 9.40 | |||
| 20 | A | 853 | 800 | 6.45 | |||
| 21 | A | 790 | 741 | 3.32 | |||
| 22 | A | 423 | 397 | 22.47 | |||
| 23 | A | 415 | 390 | 11.17 | |||
| 24 | A | 338 | 317 | 118.64 |
| A | B | C |
|---|---|---|
| 0.55837 | 0.23063 | 0.19893 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.235 | -0.016 | 0.485 |
| C2 | 0.911 | -0.740 | -0.138 |
| C3 | 0.882 | 0.774 | -0.137 |
| O4 | -1.459 | -0.114 | -0.198 |
| H5 | -0.314 | -0.024 | 1.571 |
| H6 | 1.618 | -1.251 | 0.507 |
| H7 | 0.702 | -1.237 | -1.079 |
| H8 | 1.568 | 1.311 | 0.511 |
| H9 | 0.666 | 1.262 | -1.082 |
| H10 | -1.911 | 0.739 | -0.104 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4918 | 1.5031 | 1.4050 | 1.0896 | 2.2273 | 2.1943 | 2.2392 | 2.2136 | 1.9297 | C2 | 1.4918 | 1.5140 | 2.4525 | 2.2213 | 1.0850 | 1.0845 | 2.2490 | 2.2270 | 3.1858 | C3 | 1.5031 | 1.5140 | 2.5050 | 2.2326 | 2.2488 | 2.2280 | 1.0856 | 1.0852 | 2.7934 | O4 | 1.4050 | 2.4525 | 2.5050 | 2.1100 | 3.3558 | 2.5908 | 3.4202 | 2.6817 | 0.9691 | H5 | 1.0896 | 2.2213 | 2.2326 | 2.1100 | 2.5241 | 3.0868 | 2.5389 | 3.1067 | 2.4373 | H6 | 2.2273 | 1.0850 | 2.2488 | 3.3558 | 2.5241 | 1.8309 | 2.5627 | 3.1222 | 4.0970 | H7 | 2.1943 | 1.0845 | 2.2280 | 2.5908 | 3.0868 | 1.8309 | 3.1256 | 2.5000 | 3.4181 | H8 | 2.2392 | 2.2490 | 1.0856 | 3.4202 | 2.5389 | 2.5627 | 3.1256 | 1.8309 | 3.5788 | H9 | 2.2136 | 2.2270 | 1.0852 | 2.6817 | 3.1067 | 3.1222 | 2.5000 | 1.8309 | 2.8051 | H10 | 1.9297 | 3.1858 | 2.7934 | 0.9691 | 2.4373 | 4.0970 | 3.4181 | 3.5788 | 2.8051 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 60.006 | C1 | C2 | H6 | 118.774 | |
| C1 | C2 | H7 | 115.905 | C1 | C3 | C2 | 59.265 | |
| C1 | C3 | H8 | 118.876 | C1 | C3 | H9 | 116.640 | |
| C1 | O4 | H10 | 107.316 | C2 | C1 | C3 | 60.729 | |
| C2 | C1 | O4 | 115.658 | C2 | C1 | H5 | 117.909 | |
| C2 | C3 | H8 | 118.881 | C2 | C3 | H9 | 116.954 | |
| C3 | C1 | O4 | 118.901 | C3 | C1 | H5 | 118.000 | |
| C3 | C2 | H6 | 118.905 | C3 | C2 | H7 | 117.103 | |
| O4 | C1 | H5 | 114.938 | H6 | C2 | H7 | 115.122 | |
| H8 | C3 | H9 | 115.003 |