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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 | -195.948529 |
| Energy at 298.15K | -195.958452 |
| HF Energy | -195.206485 |
| Nuclear repulsion energy | 171.881727 |
| 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 | 3204 | 3037 | 51.49 | |||
| 2 | A | 3189 | 3023 | 4.38 | |||
| 3 | A | 3176 | 3011 | 40.72 | |||
| 4 | A | 3172 | 3006 | 21.22 | |||
| 5 | A | 3169 | 3003 | 13.40 | |||
| 6 | A | 3147 | 2983 | 15.11 | |||
| 7 | A | 3146 | 2982 | 4.20 | |||
| 8 | A | 3085 | 2924 | 24.55 | |||
| 9 | A | 3080 | 2919 | 13.76 | |||
| 10 | A | 3079 | 2919 | 39.35 | |||
| 11 | A | 1723 | 1633 | 2.82 | |||
| 12 | A | 1523 | 1443 | 10.15 | |||
| 13 | A | 1522 | 1442 | 4.79 | |||
| 14 | A | 1518 | 1439 | 2.71 | |||
| 15 | A | 1499 | 1421 | 2.36 | |||
| 16 | A | 1493 | 1415 | 4.21 | |||
| 17 | A | 1454 | 1378 | 6.68 | |||
| 18 | A | 1431 | 1357 | 2.43 | |||
| 19 | A | 1424 | 1350 | 1.49 | |||
| 20 | A | 1355 | 1285 | 4.60 | |||
| 21 | A | 1314 | 1245 | 0.08 | |||
| 22 | A | 1293 | 1226 | 0.06 | |||
| 23 | A | 1181 | 1120 | 0.23 | |||
| 24 | A | 1110 | 1052 | 4.73 | |||
| 25 | A | 1070 | 1014 | 2.55 | |||
| 26 | A | 1063 | 1008 | 0.01 | |||
| 27 | A | 1053 | 998 | 2.16 | |||
| 28 | A | 954 | 905 | 7.83 | |||
| 29 | A | 931 | 882 | 0.23 | |||
| 30 | A | 878 | 832 | 0.69 | |||
| 31 | A | 800 | 759 | 3.03 | |||
| 32 | A | 710 | 673 | 37.79 | |||
| 33 | A | 565 | 535 | 4.48 | |||
| 34 | A | 456 | 432 | 1.50 | |||
| 35 | A | 311 | 295 | 0.07 | |||
| 36 | A | 250 | 237 | 0.01 | |||
| 37 | A | 225 | 214 | 0.02 | |||
| 38 | A | 94 | 89 | 0.36 | |||
| 39 | A | 36 | 34 | 0.05 |
| A | B | C |
|---|---|---|
| 0.35788 | 0.08824 | 0.08040 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 2.152 | -0.274 | -0.422 |
| H2 | 2.631 | 0.695 | -0.519 |
| H3 | 2.897 | -0.999 | -0.089 |
| H4 | 1.769 | -0.587 | -1.391 |
| C5 | 0.999 | -0.192 | 0.585 |
| H6 | 0.554 | -1.168 | 0.680 |
| H7 | 1.391 | 0.107 | 1.553 |
| C8 | -2.050 | -0.645 | -0.081 |
| H9 | -2.452 | -0.884 | -1.066 |
| H10 | -1.448 | -1.482 | 0.248 |
| H11 | -2.886 | -0.528 | 0.608 |
| C12 | 0.015 | 0.791 | 0.136 |
| H13 | 0.367 | 1.751 | 0.023 |
| C14 | -1.286 | 0.598 | -0.150 |
| H15 | -1.804 | 1.427 | -0.456 |
| C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | H10 | H11 | C12 | H13 | C14 | H15 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.0857 | 1.0911 | 1.0879 | 1.5327 | 2.1368 | 2.1510 | 4.2318 | 4.6890 | 3.8560 | 5.1486 | 2.4524 | 2.7361 | 3.5577 | 4.3068 | H2 | 1.0857 | 1.7678 | 1.7741 | 2.1608 | 3.0370 | 2.4859 | 4.8888 | 5.3513 | 4.6873 | 5.7626 | 2.6991 | 2.5567 | 3.9362 | 4.4962 | H3 | 1.0911 | 1.7678 | 1.7707 | 2.1692 | 2.4712 | 2.4873 | 4.9590 | 5.4388 | 4.3846 | 5.8437 | 3.4000 | 3.7382 | 4.4778 | 5.3028 | H4 | 1.0879 | 1.7741 | 1.7707 | 2.1572 | 2.4702 | 3.0489 | 4.0381 | 4.2446 | 3.7203 | 5.0670 | 2.7038 | 3.0714 | 3.5047 | 4.2075 | C5 | 1.5327 | 2.1608 | 2.1692 | 2.1572 | 1.0772 | 1.0869 | 3.1535 | 3.8882 | 2.7871 | 3.8999 | 1.4618 | 2.1189 | 2.5274 | 3.4008 | H6 | 2.1368 | 3.0370 | 2.4712 | 2.4702 | 1.0772 | 1.7581 | 2.7625 | 3.4880 | 2.0721 | 3.5000 | 2.1035 | 2.9979 | 2.6821 | 3.6861 | H7 | 2.1510 | 2.4859 | 2.4873 | 3.0489 | 1.0869 | 1.7581 | 3.8829 | 4.7559 | 3.5059 | 4.4264 | 2.0912 | 2.4689 | 3.2114 | 3.9995 | C8 | 4.2318 | 4.8888 | 4.9590 | 4.0381 | 3.1535 | 2.7625 | 3.8829 | 1.0909 | 1.0819 | 1.0900 | 2.5240 | 3.4045 | 1.4601 | 2.1198 | H9 | 4.6890 | 5.3513 | 5.4388 | 4.2446 | 3.8882 | 3.4880 | 4.7559 | 1.0909 | 1.7588 | 1.7659 | 3.2151 | 4.0095 | 2.0963 | 2.4761 | H10 | 3.8560 | 4.6873 | 4.3846 | 3.7203 | 2.7871 | 2.0721 | 3.5059 | 1.0819 | 1.7588 | 1.7629 | 2.7053 | 3.7143 | 2.1236 | 3.0140 | H11 | 5.1486 | 5.7626 | 5.8437 | 5.0670 | 3.8999 | 3.5000 | 4.4264 | 1.0900 | 1.7659 | 1.7629 | 3.2212 | 4.0144 | 2.0977 | 2.4745 | C12 | 2.4524 | 2.6991 | 3.4000 | 2.7038 | 1.4618 | 2.1035 | 2.0912 | 2.5240 | 3.2151 | 2.7053 | 3.2212 | 1.0287 | 1.3460 | 2.0161 | H13 | 2.7361 | 2.5567 | 3.7382 | 3.0714 | 2.1189 | 2.9979 | 2.4689 | 3.4045 | 4.0095 | 3.7143 | 4.0144 | 1.0287 | 2.0230 | 2.2470 | C14 | 3.5577 | 3.9362 | 4.4778 | 3.5047 | 2.5274 | 2.6821 | 3.2114 | 1.4601 | 2.0963 | 2.1236 | 2.0977 | 1.3460 | 2.0230 | 1.0245 | H15 | 4.3068 | 4.4962 | 5.3028 | 4.2075 | 3.4008 | 3.6861 | 3.9995 | 2.1198 | 2.4761 | 3.0140 | 2.4745 | 2.0161 | 2.2470 | 1.0245 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C5 | H6 | 108.649 | C1 | C5 | H7 | 109.204 | |
| C1 | C5 | C12 | 109.940 | H2 | C1 | H3 | 108.599 | |
| H2 | C1 | H4 | 109.415 | H2 | C1 | C5 | 110.044 | |
| H3 | C1 | H4 | 108.714 | H3 | C1 | C5 | 110.398 | |
| H4 | C1 | C5 | 109.641 | C5 | C12 | H13 | 115.503 | |
| C5 | C12 | C14 | 128.298 | H6 | C5 | H7 | 108.653 | |
| H6 | C5 | C12 | 110.977 | H7 | C5 | C12 | 109.384 | |
| C8 | C14 | C12 | 128.130 | C8 | C14 | H15 | 116.010 | |
| H9 | C8 | H10 | 108.085 | H9 | C8 | H11 | 108.139 | |
| H9 | C8 | C14 | 109.670 | H10 | C8 | H11 | 108.527 | |
| H10 | C8 | C14 | 112.466 | H11 | C8 | C14 | 109.841 | |
| C12 | C14 | H15 | 115.861 | H13 | C12 | C14 | 116.199 |