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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 | -233.875094 |
| Energy at 298.15K | -233.886066 |
| HF Energy | -233.056827 |
| Nuclear repulsion energy | 233.472339 |
| 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 | 3208 | 3049 | 17.26 | |||
| 2 | A | 3164 | 3007 | 20.30 | |||
| 3 | A | 3155 | 2998 | 39.97 | |||
| 4 | A | 3131 | 2975 | 19.62 | |||
| 5 | A | 3119 | 2964 | 32.51 | |||
| 6 | A | 3110 | 2956 | 30.30 | |||
| 7 | A | 3091 | 2937 | 21.61 | |||
| 8 | A | 3060 | 2908 | 37.92 | |||
| 9 | A | 3055 | 2903 | 43.26 | |||
| 10 | A | 3049 | 2897 | 32.17 | |||
| 11 | A | 1706 | 1621 | 1.44 | |||
| 12 | A | 1543 | 1467 | 2.13 | |||
| 13 | A | 1527 | 1451 | 10.27 | |||
| 14 | A | 1524 | 1448 | 2.26 | |||
| 15 | A | 1519 | 1443 | 1.47 | |||
| 16 | A | 1515 | 1439 | 11.60 | |||
| 17 | A | 1445 | 1374 | 3.96 | |||
| 18 | A | 1378 | 1310 | 2.05 | |||
| 19 | A | 1358 | 1291 | 1.36 | |||
| 20 | A | 1346 | 1279 | 3.09 | |||
| 21 | A | 1295 | 1230 | 1.04 | |||
| 22 | A | 1270 | 1207 | 1.17 | |||
| 23 | A | 1260 | 1197 | 1.26 | |||
| 24 | A | 1192 | 1133 | 1.10 | |||
| 25 | A | 1171 | 1113 | 1.25 | |||
| 26 | A | 1104 | 1049 | 0.98 | |||
| 27 | A | 1065 | 1012 | 1.40 | |||
| 28 | A | 1042 | 990 | 5.62 | |||
| 29 | A | 1029 | 978 | 4.02 | |||
| 30 | A | 962 | 914 | 2.10 | |||
| 31 | A | 940 | 894 | 0.88 | |||
| 32 | A | 918 | 873 | 0.23 | |||
| 33 | A | 891 | 847 | 0.43 | |||
| 34 | A | 840 | 798 | 0.78 | |||
| 35 | A | 796 | 756 | 18.84 | |||
| 36 | A | 646 | 614 | 1.53 | |||
| 37 | A | 577 | 548 | 0.04 | |||
| 38 | A | 435 | 413 | 4.29 | |||
| 39 | A | 318 | 303 | 0.51 | |||
| 40 | A | 250 | 237 | 2.70 | |||
| 41 | A | 175 | 166 | 0.56 | |||
| 42 | A | 169 | 161 | 0.26 |
| A | B | C |
|---|---|---|
| 0.23277 | 0.10124 | 0.07534 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.756 | 0.073 | -0.004 |
| H2 | -0.329 | 2.185 | -0.074 |
| C3 | 0.034 | 1.160 | -0.026 |
| H4 | -2.651 | -0.442 | 0.860 |
| H5 | -2.606 | -0.557 | -0.894 |
| H6 | -2.678 | 1.036 | -0.118 |
| C7 | -2.251 | 0.033 | -0.042 |
| H8 | -0.017 | -1.582 | 1.162 |
| H9 | -0.266 | -1.984 | -0.534 |
| C10 | 0.070 | -1.187 | 0.140 |
| H11 | 1.719 | -0.889 | -1.234 |
| H12 | 2.261 | -1.240 | 0.409 |
| C13 | 1.504 | -0.712 | -0.176 |
| H14 | 1.870 | 1.045 | 1.102 |
| H15 | 2.125 | 1.361 | -0.610 |
| C16 | 1.495 | 0.810 | 0.096 |
| C1 | H2 | C3 | H4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | C13 | H14 | H15 | C16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 2.1559 | 1.3441 | 2.1458 | 2.1469 | 2.1524 | 1.4958 | 2.1555 | 2.1795 | 1.5135 | 2.9269 | 3.3164 | 2.3986 | 3.0108 | 3.2139 | 2.3713 | H2 | 2.1559 | 1.0883 | 3.6287 | 3.6571 | 2.6149 | 2.8854 | 3.9766 | 4.1944 | 3.4019 | 3.8724 | 4.3211 | 3.4295 | 2.7418 | 2.6440 | 2.2908 | C3 | 1.3441 | 1.0883 | 3.2501 | 3.2665 | 2.7160 | 2.5478 | 2.9886 | 3.1986 | 2.3529 | 2.9158 | 3.3030 | 2.3849 | 2.1578 | 2.1808 | 1.5077 | H4 | 2.1458 | 3.6287 | 3.2501 | 1.7592 | 1.7732 | 1.0958 | 2.8862 | 3.1639 | 2.9121 | 4.8671 | 4.9970 | 4.2910 | 4.7654 | 5.3132 | 4.3984 | H5 | 2.1469 | 3.6571 | 3.2665 | 1.7592 | 1.7738 | 1.0956 | 3.4616 | 2.7642 | 2.9373 | 4.3510 | 5.0843 | 4.1747 | 5.1557 | 5.1127 | 4.4349 | H6 | 2.1524 | 2.6149 | 2.7160 | 1.7732 | 1.7738 | 1.0927 | 3.9464 | 3.8872 | 3.5440 | 4.9283 | 5.4635 | 4.5326 | 4.7084 | 4.8390 | 4.1846 | C7 | 1.4958 | 2.8854 | 2.5478 | 1.0958 | 1.0956 | 1.0927 | 3.0084 | 2.8724 | 2.6287 | 4.2469 | 4.7099 | 3.8304 | 4.3948 | 4.6084 | 3.8286 | H8 | 2.1555 | 3.9766 | 2.9886 | 2.8862 | 3.4616 | 3.9464 | 3.0084 | 1.7606 | 1.0993 | 3.0389 | 2.4232 | 2.2046 | 3.2343 | 4.0484 | 3.0237 | H9 | 2.1795 | 4.1944 | 3.1986 | 3.1639 | 2.7642 | 3.8872 | 2.8724 | 1.7606 | 1.0964 | 2.3723 | 2.7976 | 2.2084 | 4.0506 | 4.1120 | 3.3620 | C10 | 1.5135 | 3.4019 | 2.3529 | 2.9121 | 2.9373 | 3.5440 | 2.6287 | 1.0993 | 1.0964 | 2.1669 | 2.2077 | 1.5428 | 3.0237 | 3.3579 | 2.4534 | H11 | 2.9269 | 3.8724 | 2.9158 | 4.8671 | 4.3510 | 4.9283 | 4.2469 | 3.0389 | 2.3723 | 2.1669 | 1.7654 | 1.0941 | 3.0368 | 2.3703 | 2.1700 | H12 | 3.3164 | 4.3211 | 3.3030 | 4.9970 | 5.0843 | 5.4635 | 4.7099 | 2.4232 | 2.7976 | 2.2077 | 1.7654 | 1.0931 | 2.4194 | 2.7969 | 2.2106 | C13 | 2.3986 | 3.4295 | 2.3849 | 4.2910 | 4.1747 | 4.5326 | 3.8304 | 2.2046 | 2.2084 | 1.5428 | 1.0941 | 1.0931 | 2.2031 | 2.2070 | 1.5461 | H14 | 3.0108 | 2.7418 | 2.1578 | 4.7654 | 5.1557 | 4.7084 | 4.3948 | 3.2343 | 4.0506 | 3.0237 | 3.0368 | 2.4194 | 2.2031 | 1.7601 | 1.0986 | H15 | 3.2139 | 2.6440 | 2.1808 | 5.3132 | 5.1127 | 4.8390 | 4.6084 | 4.0484 | 4.1120 | 3.3579 | 2.3703 | 2.7969 | 2.2070 | 1.7601 | 1.0954 | C16 | 2.3713 | 2.2908 | 1.5077 | 4.3984 | 4.4349 | 4.1846 | 3.8286 | 3.0237 | 3.3620 | 2.4534 | 2.1700 | 2.2106 | 1.5461 | 1.0986 | 1.0954 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C3 | H2 | 124.495 | C1 | C3 | C16 | 112.376 | |
| C1 | C7 | H4 | 110.839 | C1 | C7 | H5 | 110.940 | |
| C1 | C7 | H6 | 111.563 | C1 | C10 | H8 | 110.157 | |
| C1 | C10 | H9 | 112.262 | C1 | C10 | C13 | 103.400 | |
| H2 | C3 | C16 | 123.059 | C3 | C1 | C7 | 127.486 | |
| C3 | C1 | C10 | 110.707 | C3 | C16 | C13 | 102.688 | |
| C3 | C16 | H14 | 110.789 | C3 | C16 | H15 | 112.851 | |
| H4 | C7 | H5 | 106.788 | H4 | C7 | H6 | 108.234 | |
| H5 | C7 | H6 | 108.303 | C7 | C1 | C10 | 121.739 | |
| H8 | C10 | H9 | 106.611 | H8 | C10 | C13 | 112.012 | |
| H9 | C10 | C13 | 112.493 | C10 | C13 | H11 | 109.339 | |
| C10 | C13 | H12 | 112.648 | C10 | C13 | C16 | 105.168 | |
| H11 | C13 | H12 | 107.631 | H11 | C13 | C16 | 109.360 | |
| H12 | C13 | C16 | 112.643 | C13 | C16 | H14 | 111.708 | |
| C13 | C16 | H15 | 112.216 | H14 | C16 | H15 | 106.693 |