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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 | -233.948746 |
| Energy at 298.15K | -233.959729 |
| HF Energy | -233.071286 |
| Nuclear repulsion energy | 233.444098 |
| 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 | 3213 | 3053 | 15.57 | |||
| 2 | A | 3162 | 3005 | 20.05 | |||
| 3 | A | 3155 | 2998 | 38.45 | |||
| 4 | A | 3129 | 2974 | 19.07 | |||
| 5 | A | 3119 | 2964 | 32.49 | |||
| 6 | A | 3111 | 2956 | 29.36 | |||
| 7 | A | 3089 | 2936 | 20.91 | |||
| 8 | A | 3058 | 2906 | 37.91 | |||
| 9 | A | 3053 | 2901 | 43.29 | |||
| 10 | A | 3048 | 2896 | 31.53 | |||
| 11 | A | 1702 | 1617 | 1.24 | |||
| 12 | A | 1522 | 1447 | 1.07 | |||
| 13 | A | 1511 | 1436 | 7.00 | |||
| 14 | A | 1503 | 1428 | 2.51 | |||
| 15 | A | 1498 | 1424 | 5.15 | |||
| 16 | A | 1496 | 1421 | 4.55 | |||
| 17 | A | 1425 | 1354 | 1.96 | |||
| 18 | A | 1373 | 1304 | 1.32 | |||
| 19 | A | 1350 | 1283 | 1.38 | |||
| 20 | A | 1338 | 1271 | 2.13 | |||
| 21 | A | 1284 | 1220 | 0.82 | |||
| 22 | A | 1264 | 1201 | 1.32 | |||
| 23 | A | 1250 | 1188 | 1.27 | |||
| 24 | A | 1185 | 1126 | 0.78 | |||
| 25 | A | 1159 | 1102 | 1.47 | |||
| 26 | A | 1097 | 1042 | 1.35 | |||
| 27 | A | 1059 | 1007 | 1.49 | |||
| 28 | A | 1036 | 985 | 4.75 | |||
| 29 | A | 1026 | 975 | 3.92 | |||
| 30 | A | 957 | 910 | 1.85 | |||
| 31 | A | 938 | 891 | 0.65 | |||
| 32 | A | 913 | 868 | 0.26 | |||
| 33 | A | 889 | 845 | 0.39 | |||
| 34 | A | 839 | 798 | 1.49 | |||
| 35 | A | 803 | 763 | 15.14 | |||
| 36 | A | 643 | 611 | 1.07 | |||
| 37 | A | 574 | 546 | 0.02 | |||
| 38 | A | 435 | 414 | 3.62 | |||
| 39 | A | 316 | 300 | 0.43 | |||
| 40 | A | 249 | 237 | 2.31 | |||
| 41 | A | 178 | 169 | 0.54 | |||
| 42 | A | 170 | 161 | 0.22 |
| A | B | C |
|---|---|---|
| 0.23258 | 0.10125 | 0.07538 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.755 | 0.071 | -0.001 |
| H2 | -0.333 | 2.182 | -0.089 |
| C3 | 0.034 | 1.161 | -0.028 |
| H4 | -2.653 | -0.437 | 0.858 |
| H5 | -2.596 | -0.570 | -0.900 |
| H6 | -2.676 | 1.034 | -0.138 |
| C7 | -2.252 | 0.030 | -0.049 |
| H8 | 0.027 | -1.530 | 1.205 |
| H9 | -0.271 | -2.009 | -0.469 |
| C10 | 0.078 | -1.184 | 0.162 |
| H11 | 1.643 | -0.839 | -1.284 |
| H12 | 2.286 | -1.255 | 0.315 |
| C13 | 1.497 | -0.707 | -0.207 |
| H14 | 1.840 | 0.995 | 1.138 |
| H15 | 2.147 | 1.374 | -0.560 |
| C16 | 1.495 | 0.804 | 0.111 |
| C1 | H2 | C3 | H4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | C13 | H14 | H15 | C16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 2.1547 | 1.3456 | 2.1445 | 2.1464 | 2.1525 | 1.4976 | 2.1524 | 2.1866 | 1.5156 | 2.8679 | 3.3333 | 2.3916 | 2.9812 | 3.2300 | 2.3697 | H2 | 2.1547 | 1.0871 | 3.6256 | 3.6543 | 2.6100 | 2.8839 | 3.9480 | 4.2088 | 3.4003 | 3.8021 | 4.3404 | 3.4216 | 2.7635 | 2.6503 | 2.2980 | C3 | 1.3456 | 1.0871 | 3.2497 | 3.2668 | 2.7151 | 2.5502 | 2.9600 | 3.2146 | 2.3525 | 2.8571 | 3.3207 | 2.3789 | 2.1562 | 2.1893 | 1.5106 | H4 | 2.1445 | 3.6256 | 3.2497 | 1.7636 | 1.7764 | 1.0965 | 2.9155 | 3.1479 | 2.9161 | 4.8173 | 5.0362 | 4.2930 | 4.7244 | 5.3230 | 4.3943 | H5 | 2.1464 | 3.6543 | 3.2668 | 1.7636 | 1.7772 | 1.0962 | 3.4981 | 2.7688 | 2.9428 | 4.2649 | 5.0778 | 4.1535 | 5.1265 | 5.1375 | 4.4329 | H6 | 2.1525 | 2.6100 | 2.7151 | 1.7764 | 1.7772 | 1.0935 | 3.9602 | 3.8928 | 3.5488 | 4.8448 | 5.4834 | 4.5217 | 4.6928 | 4.8534 | 4.1849 | C7 | 1.4976 | 2.8839 | 2.5502 | 1.0965 | 1.0962 | 1.0935 | 3.0332 | 2.8737 | 2.6357 | 4.1769 | 4.7304 | 3.8234 | 4.3684 | 4.6278 | 3.8295 | H8 | 2.1524 | 3.9480 | 2.9600 | 2.9155 | 3.4981 | 3.9602 | 3.0332 | 1.7670 | 1.1001 | 3.0473 | 2.4437 | 2.1982 | 3.1090 | 4.0051 | 2.9665 | H9 | 2.1866 | 4.2088 | 3.2146 | 3.1479 | 2.7688 | 3.8928 | 2.8737 | 1.7670 | 1.0963 | 2.3863 | 2.7783 | 2.2108 | 4.0075 | 4.1589 | 3.3717 | C10 | 1.5156 | 3.4003 | 2.3525 | 2.9161 | 2.9428 | 3.5488 | 2.6357 | 1.1001 | 1.0963 | 2.1585 | 2.2141 | 1.5413 | 2.9666 | 3.3677 | 2.4416 | H11 | 2.8679 | 3.8021 | 2.8571 | 4.8173 | 4.2649 | 4.8448 | 4.1769 | 3.0473 | 2.3863 | 2.1585 | 1.7732 | 1.0951 | 3.0443 | 2.3822 | 2.1607 | H12 | 3.3333 | 4.3404 | 3.3207 | 5.0362 | 5.0778 | 5.4834 | 4.7304 | 2.4437 | 2.7783 | 2.2141 | 1.7732 | 1.0938 | 2.4373 | 2.7743 | 2.2156 | C13 | 2.3916 | 3.4216 | 2.3789 | 4.2930 | 4.1535 | 4.5217 | 3.8234 | 2.1982 | 2.2108 | 1.5413 | 1.0951 | 1.0938 | 2.1960 | 2.2082 | 1.5441 | H14 | 2.9812 | 2.7635 | 2.1562 | 4.7244 | 5.1265 | 4.6928 | 4.3684 | 3.1090 | 4.0075 | 2.9666 | 3.0443 | 2.4373 | 2.1960 | 1.7661 | 1.0995 | H15 | 3.2300 | 2.6503 | 2.1893 | 5.3230 | 5.1375 | 4.8534 | 4.6278 | 4.0051 | 4.1589 | 3.3677 | 2.3822 | 2.7743 | 2.2082 | 1.7661 | 1.0953 | C16 | 2.3697 | 2.2980 | 1.5106 | 4.3943 | 4.4329 | 4.1849 | 3.8295 | 2.9665 | 3.3717 | 2.4416 | 2.1607 | 2.2156 | 1.5441 | 1.0995 | 1.0953 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C3 | H2 | 124.336 | C1 | C3 | C16 | 111.999 | |
| C1 | C7 | H4 | 110.567 | C1 | C7 | H5 | 110.734 | |
| C1 | C7 | H6 | 111.396 | C1 | C10 | H8 | 109.726 | |
| C1 | C10 | H9 | 112.699 | C1 | C10 | C13 | 102.957 | |
| H2 | C3 | C16 | 123.590 | C3 | C1 | C7 | 127.436 | |
| C3 | C1 | C10 | 110.471 | C3 | C16 | C13 | 102.285 | |
| C3 | C16 | H14 | 110.407 | C3 | C16 | H15 | 113.352 | |
| H4 | C7 | H5 | 107.082 | H4 | C7 | H6 | 108.413 | |
| H5 | C7 | H6 | 108.509 | C7 | C1 | C10 | 122.024 | |
| H8 | C10 | H9 | 107.123 | H8 | C10 | C13 | 111.565 | |
| H9 | C10 | C13 | 112.810 | C10 | C13 | H11 | 108.739 | |
| C10 | C13 | H12 | 113.241 | C10 | C13 | C16 | 104.621 | |
| H11 | C13 | H12 | 108.215 | H11 | C13 | C16 | 108.715 | |
| H12 | C13 | C16 | 113.149 | C13 | C16 | H14 | 111.221 | |
| C13 | C16 | H15 | 112.462 | H14 | C16 | H15 | 107.158 |