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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -267.782388 |
| Energy at 298.15K | -267.789231 |
| HF Energy | -266.895663 |
| Nuclear repulsion energy | 181.173366 |
| 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' | 3236 | 3065 | 14.71 | |||
| 2 | A' | 3229 | 3058 | 4.76 | |||
| 3 | A' | 3107 | 2943 | 28.51 | |||
| 4 | A' | 3106 | 2941 | 0.74 | |||
| 5 | A' | 1831 | 1734 | 199.77 | |||
| 6 | A' | 1545 | 1463 | 9.22 | |||
| 7 | A' | 1515 | 1435 | 21.29 | |||
| 8 | A' | 1512 | 1432 | 12.33 | |||
| 9 | A' | 1435 | 1359 | 74.90 | |||
| 10 | A' | 1306 | 1237 | 331.81 | |||
| 11 | A' | 1237 | 1172 | 0.99 | |||
| 12 | A' | 1108 | 1050 | 67.04 | |||
| 13 | A' | 1010 | 957 | 2.04 | |||
| 14 | A' | 880 | 833 | 23.13 | |||
| 15 | A' | 658 | 623 | 6.59 | |||
| 16 | A' | 432 | 409 | 5.83 | |||
| 17 | A' | 297 | 281 | 11.54 | |||
| 18 | A" | 3199 | 3030 | 21.16 | |||
| 19 | A" | 3191 | 3022 | 4.55 | |||
| 20 | A" | 1530 | 1449 | 9.53 | |||
| 21 | A" | 1514 | 1434 | 10.80 | |||
| 22 | A" | 1208 | 1144 | 0.94 | |||
| 23 | A" | 1085 | 1028 | 5.99 | |||
| 24 | A" | 611 | 579 | 4.90 | |||
| 25 | A" | 186 | 176 | 5.12 | |||
| 26 | A" | 164 | 156 | 2.34 | |||
| 27 | A" | 50 | 48 | 0.63 |
| A | B | C |
|---|---|---|
| 0.33965 | 0.14034 | 0.10313 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.126 | 1.488 | 0.000 |
| C2 | 0.000 | 0.490 | 0.000 |
| O3 | -1.181 | 0.749 | 0.000 |
| O4 | 0.486 | -0.771 | 0.000 |
| C5 | -0.523 | -1.788 | 0.000 |
| H6 | 0.716 | 2.495 | 0.000 |
| H7 | 1.753 | 1.339 | 0.880 |
| H8 | 1.753 | 1.339 | -0.880 |
| H9 | 0.018 | -2.730 | 0.000 |
| H10 | -1.151 | -1.704 | 0.887 |
| H11 | -1.151 | -1.704 | -0.887 |
| C1 | C2 | O3 | O4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5046 | 2.4222 | 2.3477 | 3.6677 | 1.0875 | 1.0911 | 1.0911 | 4.3615 | 4.0199 | 4.0199 | C2 | 1.5046 | 1.2089 | 1.3514 | 2.3373 | 2.1290 | 2.1377 | 2.1377 | 3.2203 | 2.6314 | 2.6314 | O3 | 2.4222 | 1.2089 | 2.2561 | 2.6211 | 2.5776 | 3.1196 | 3.1196 | 3.6802 | 2.6087 | 2.6087 | O4 | 2.3477 | 1.3514 | 2.2561 | 1.4330 | 3.2741 | 2.6138 | 2.6138 | 2.0146 | 2.0827 | 2.0827 | C5 | 3.6677 | 2.3373 | 2.6211 | 1.4330 | 4.4587 | 3.9668 | 3.9668 | 1.0865 | 1.0899 | 1.0899 | H6 | 1.0875 | 2.1290 | 2.5776 | 3.2741 | 4.4587 | 1.7856 | 1.7856 | 5.2718 | 4.6800 | 4.6800 | H7 | 1.0911 | 2.1377 | 3.1196 | 2.6138 | 3.9668 | 1.7856 | 1.7603 | 4.5106 | 4.2064 | 4.5625 | H8 | 1.0911 | 2.1377 | 3.1196 | 2.6138 | 3.9668 | 1.7856 | 1.7603 | 4.5106 | 4.5625 | 4.2064 | H9 | 4.3615 | 3.2203 | 3.6802 | 2.0146 | 1.0865 | 5.2718 | 4.5106 | 4.5106 | 1.7906 | 1.7906 | H10 | 4.0199 | 2.6314 | 2.6087 | 2.0827 | 1.0899 | 4.6800 | 4.2064 | 4.5625 | 1.7906 | 1.7738 | H11 | 4.0199 | 2.6314 | 2.6087 | 2.0827 | 1.0899 | 4.6800 | 4.5625 | 4.2064 | 1.7906 | 1.7738 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 126.064 | C1 | C2 | O4 | 110.461 | |
| C2 | C1 | H6 | 109.380 | C2 | C1 | H7 | 109.859 | |
| C2 | C1 | H8 | 109.859 | C2 | O4 | C5 | 114.125 | |
| O3 | C2 | O4 | 123.475 | O4 | C5 | H9 | 105.355 | |
| O4 | C5 | H10 | 110.548 | O4 | C5 | H11 | 110.548 | |
| H6 | C1 | H7 | 110.092 | H6 | C1 | H8 | 110.092 | |
| H7 | C1 | H8 | 107.540 | H9 | C5 | H10 | 110.716 | |
| H9 | C5 | H11 | 110.716 | H10 | C5 | H11 | 108.934 |
Electronic state