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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 | -195.897087 |
| Energy at 298.15K | -195.908760 |
| HF Energy | -195.178604 |
| Nuclear repulsion energy | 188.194738 |
| 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 | 3214 | 3010 | 83.59 | |||
| 2 | A | 3200 | 2997 | 13.84 | |||
| 3 | A | 3199 | 2996 | 19.25 | |||
| 4 | A | 3191 | 2988 | 10.28 | |||
| 5 | A | 3185 | 2983 | 19.86 | |||
| 6 | A | 3150 | 2950 | 36.97 | |||
| 7 | A | 3136 | 2937 | 38.34 | |||
| 8 | A | 3134 | 2935 | 15.06 | |||
| 9 | A | 3128 | 2930 | 31.49 | |||
| 10 | A | 3126 | 2928 | 22.84 | |||
| 11 | A | 1578 | 1478 | 0.05 | |||
| 12 | A | 1552 | 1454 | 2.27 | |||
| 13 | A | 1551 | 1453 | 1.84 | |||
| 14 | A | 1545 | 1447 | 3.32 | |||
| 15 | A | 1538 | 1441 | 0.05 | |||
| 16 | A | 1394 | 1305 | 0.23 | |||
| 17 | A | 1392 | 1304 | 0.27 | |||
| 18 | A | 1390 | 1302 | 0.02 | |||
| 19 | A | 1368 | 1281 | 0.53 | |||
| 20 | A | 1333 | 1248 | 0.02 | |||
| 21 | A | 1320 | 1236 | 0.96 | |||
| 22 | A | 1276 | 1195 | 0.20 | |||
| 23 | A | 1265 | 1184 | 0.50 | |||
| 24 | A | 1237 | 1158 | 0.36 | |||
| 25 | A | 1220 | 1143 | 0.01 | |||
| 26 | A | 1095 | 1026 | 0.03 | |||
| 27 | A | 1076 | 1008 | 0.00 | |||
| 28 | A | 1029 | 964 | 0.45 | |||
| 29 | A | 989 | 926 | 1.25 | |||
| 30 | A | 948 | 888 | 1.38 | |||
| 31 | A | 941 | 881 | 1.27 | |||
| 32 | A | 922 | 863 | 0.37 | |||
| 33 | A | 902 | 844 | 0.42 | |||
| 34 | A | 849 | 795 | 0.28 | |||
| 35 | A | 789 | 739 | 0.71 | |||
| 36 | A | 618 | 579 | 0.16 | |||
| 37 | A | 556 | 521 | 0.75 | |||
| 38 | A | 284 | 266 | 0.01 | |||
| 39 | A | 10 | 10 | 0.00 |
| A | B | C |
|---|---|---|
| 0.21835 | 0.21821 | 0.12649 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.722 | -1.016 | 0.266 |
| C2 | 0.059 | 1.281 | 0.130 |
| C3 | -1.227 | 0.426 | 0.015 |
| C4 | -0.749 | -1.034 | -0.159 |
| C5 | 1.205 | 0.337 | -0.252 |
| H6 | 0.195 | 1.613 | 1.162 |
| H7 | 0.024 | 2.176 | -0.491 |
| H8 | -1.842 | 0.739 | -0.829 |
| H9 | -1.842 | 0.532 | 0.909 |
| H10 | -0.812 | -1.324 | -1.210 |
| H11 | -1.350 | -1.744 | 0.408 |
| H12 | 1.290 | -1.861 | -0.124 |
| H13 | 0.799 | -1.038 | 1.356 |
| H14 | 1.309 | 0.292 | -1.339 |
| H15 | 2.166 | 0.647 | 0.160 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 2.3955 | 2.4376 | 1.5311 | 1.5275 | 2.8271 | 3.3545 | 3.2948 | 3.0637 | 2.1511 | 2.2010 | 1.0903 | 1.0932 | 2.1522 | 2.2048 | C2 | 2.3955 | 1.5486 | 2.4689 | 1.5333 | 1.0915 | 1.0899 | 2.1969 | 2.1861 | 3.0566 | 3.3490 | 3.3852 | 2.7260 | 2.1680 | 2.2010 | C3 | 2.4376 | 1.5486 | 1.5458 | 2.4479 | 2.1781 | 2.2103 | 1.0900 | 1.0902 | 2.1758 | 2.2087 | 3.4040 | 2.8364 | 2.8775 | 3.4031 | C4 | 1.5311 | 2.4689 | 1.5458 | 2.3883 | 3.1045 | 3.3184 | 2.1880 | 2.1882 | 1.0919 | 1.0900 | 2.2007 | 2.1657 | 2.7170 | 3.3793 | C5 | 1.5275 | 1.5333 | 2.4479 | 2.3883 | 2.1553 | 2.1983 | 3.1269 | 3.2661 | 2.7831 | 3.3608 | 2.2042 | 2.1548 | 1.0930 | 1.0903 | H6 | 2.8271 | 1.0915 | 2.1781 | 3.1045 | 2.1553 | 1.7541 | 2.9785 | 2.3191 | 3.9066 | 3.7713 | 3.8630 | 2.7259 | 3.0394 | 2.4133 | H7 | 3.3545 | 1.0899 | 2.2103 | 3.3184 | 2.1983 | 1.7541 | 2.3796 | 2.8538 | 3.6700 | 4.2504 | 4.2475 | 3.7874 | 2.4329 | 2.7109 | H8 | 3.2948 | 2.1969 | 1.0900 | 2.1880 | 3.1269 | 2.9785 | 2.3796 | 1.7495 | 2.3374 | 2.8175 | 4.1319 | 3.8608 | 3.2230 | 4.1290 | H9 | 3.0637 | 2.1861 | 1.0902 | 2.1882 | 3.2661 | 2.3191 | 2.8538 | 1.7495 | 2.9991 | 2.3822 | 4.0751 | 3.1047 | 3.8776 | 4.0789 | H10 | 2.1511 | 3.0566 | 2.1758 | 1.0919 | 2.7831 | 3.9066 | 3.6700 | 2.3374 | 2.9991 | 1.7559 | 2.4267 | 3.0432 | 2.6695 | 3.8246 | H11 | 2.2010 | 3.3490 | 2.2087 | 1.0900 | 3.3608 | 3.7713 | 4.2504 | 2.8175 | 2.3822 | 1.7559 | 2.6958 | 2.4524 | 3.7772 | 4.2591 | H12 | 1.0903 | 3.3852 | 3.4040 | 2.2007 | 2.2042 | 3.8630 | 4.2475 | 4.1319 | 4.0751 | 2.4267 | 2.6958 | 1.7635 | 2.4730 | 2.6717 | H13 | 1.0932 | 2.7260 | 2.8364 | 2.1657 | 2.1548 | 2.7259 | 3.7874 | 3.8608 | 3.1047 | 3.0432 | 2.4524 | 1.7635 | 3.0488 | 2.4781 | H14 | 2.1522 | 2.1680 | 2.8775 | 2.7170 | 1.0930 | 3.0394 | 2.4329 | 3.2230 | 3.8776 | 2.6695 | 3.7772 | 2.4730 | 3.0488 | 1.7624 | H15 | 2.2048 | 2.2010 | 3.4031 | 3.3793 | 1.0903 | 2.4133 | 2.7109 | 4.1290 | 4.0789 | 3.8246 | 4.2591 | 2.6717 | 2.4781 | 1.7624 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C4 | C3 | 104.789 | C1 | C4 | H10 | 109.032 | |
| C1 | C4 | H11 | 113.143 | C1 | C5 | C2 | 103.003 | |
| C1 | C5 | H14 | 109.307 | C1 | C5 | H15 | 113.708 | |
| C2 | C3 | C4 | 105.855 | C2 | C3 | H8 | 111.554 | |
| C2 | C3 | H9 | 110.683 | C2 | C5 | H14 | 110.144 | |
| C2 | C5 | H15 | 112.964 | C3 | C2 | C5 | 105.172 | |
| C3 | C2 | H6 | 109.968 | C3 | C2 | H7 | 112.640 | |
| C3 | C4 | H10 | 109.960 | C3 | C4 | H11 | 112.711 | |
| C4 | C1 | C5 | 102.674 | C4 | C1 | H12 | 113.103 | |
| C4 | C1 | H13 | 110.107 | C4 | C3 | H8 | 111.043 | |
| C4 | C3 | H9 | 111.046 | C5 | C1 | H12 | 113.654 | |
| C5 | C1 | H13 | 109.501 | C5 | C2 | H6 | 109.231 | |
| C5 | C2 | H7 | 112.770 | H6 | C2 | H7 | 107.047 | |
| H8 | C3 | H9 | 106.734 | H10 | C4 | H11 | 107.174 | |
| H12 | C1 | H13 | 107.729 | H14 | C5 | H15 | 107.649 |