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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 | -307.479327 |
| Energy at 298.15K | -307.491420 |
| HF Energy | -306.888477 |
| Nuclear repulsion energy | 257.801398 |
| 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 | 3181 | 3063 | 36.51 | |||
| 2 | A | 3157 | 3040 | 18.69 | |||
| 3 | A | 3096 | 2981 | 124.44 | |||
| 4 | A | 3030 | 2918 | 19.94 | |||
| 5 | A | 3004 | 2894 | 62.10 | |||
| 6 | A | 2956 | 2846 | 70.25 | |||
| 7 | A | 1539 | 1482 | 4.50 | |||
| 8 | A | 1536 | 1479 | 7.63 | |||
| 9 | A | 1524 | 1467 | 14.38 | |||
| 10 | A | 1490 | 1435 | 1.38 | |||
| 11 | A | 1447 | 1394 | 24.73 | |||
| 12 | A | 1391 | 1339 | 30.71 | |||
| 13 | A | 1218 | 1173 | 3.29 | |||
| 14 | A | 1157 | 1114 | 40.17 | |||
| 15 | A | 1146 | 1103 | 0.43 | |||
| 16 | A | 1082 | 1042 | 25.89 | |||
| 17 | A | 1000 | 964 | 23.66 | |||
| 18 | A | 822 | 791 | 8.84 | |||
| 19 | A | 509 | 490 | 14.71 | |||
| 20 | A | 410 | 395 | 14.88 | |||
| 21 | A | 239 | 230 | 5.08 | |||
| 22 | A | 169 | 163 | 1.64 | |||
| 23 | A | 44 | 42 | 8.72 | |||
| 24 | A | 3181 | 3063 | 20.87 | |||
| 25 | A | 3126 | 3010 | 46.12 | |||
| 26 | A | 3094 | 2980 | 12.41 | |||
| 27 | A | 3003 | 2892 | 67.24 | |||
| 28 | A | 1539 | 1483 | 13.29 | |||
| 29 | A | 1526 | 1470 | 0.04 | |||
| 30 | A | 1518 | 1462 | 0.24 | |||
| 31 | A | 1491 | 1436 | 0.63 | |||
| 32 | A | 1400 | 1348 | 59.43 | |||
| 33 | A | 1180 | 1137 | 51.92 | |||
| 34 | A | 1145 | 1102 | 3.14 | |||
| 35 | A | 1126 | 1084 | 121.88 | |||
| 36 | A | 1016 | 979 | 158.23 | |||
| 37 | A | 842 | 810 | 5.24 | |||
| 38 | A | 442 | 425 | 2.64 | |||
| 39 | A | 332 | 320 | 2.16 | |||
| 40 | A | 226 | 218 | 0.18 | |||
| 41 | A | 186 | 179 | 0.02 |
| A | B | C |
|---|---|---|
| 0.19960 | 0.06979 | 0.05838 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | -0.501 | -0.489 | 1.156 |
| O2 | -0.501 | -0.489 | -1.156 |
| C3 | -0.501 | 0.365 | 2.367 |
| C4 | -0.501 | 0.365 | -2.367 |
| C5 | 0.161 | 0.127 | 0.000 |
| C6 | 1.677 | -0.182 | 0.000 |
| H7 | 0.524 | 0.534 | 2.748 |
| H8 | 0.524 | 0.534 | -2.748 |
| H9 | -1.084 | -0.198 | 3.108 |
| H10 | -1.084 | -0.198 | -3.108 |
| H11 | -0.987 | 1.337 | 2.160 |
| H12 | -0.987 | 1.337 | -2.160 |
| H13 | -0.042 | 1.224 | 0.000 |
| H14 | 1.804 | -1.277 | 0.000 |
| H15 | 2.165 | 0.242 | -0.896 |
| H16 | 2.165 | 0.242 | 0.896 |
| O1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 2.3115 | 1.4823 | 3.6250 | 1.4675 | 2.4850 | 2.1522 | 4.1636 | 2.0579 | 4.3129 | 2.1403 | 3.8166 | 2.1173 | 2.6955 | 3.4429 | 2.7766 | O2 | 2.3115 | 3.6250 | 1.4823 | 1.4675 | 2.4850 | 4.1636 | 2.1522 | 4.3129 | 2.0579 | 3.8166 | 2.1403 | 2.1173 | 2.6955 | 2.7766 | 3.4429 | C3 | 1.4823 | 3.6250 | 4.7344 | 2.4693 | 3.2630 | 1.1060 | 5.2194 | 1.0979 | 5.5344 | 1.1068 | 4.6558 | 2.5599 | 3.6889 | 4.2159 | 3.0474 | C4 | 3.6250 | 1.4823 | 4.7344 | 2.4693 | 3.2630 | 5.2194 | 1.1060 | 5.5344 | 1.0979 | 4.6558 | 1.1068 | 2.5599 | 3.6889 | 3.0474 | 4.2159 | C5 | 1.4675 | 1.4675 | 2.4693 | 2.4693 | 1.5479 | 2.8014 | 2.8014 | 3.3634 | 3.3634 | 2.7289 | 2.7289 | 1.1157 | 2.1610 | 2.1989 | 2.1989 | C6 | 2.4850 | 2.4850 | 3.2630 | 3.2630 | 1.5479 | 3.0651 | 3.0651 | 4.1575 | 4.1575 | 3.7515 | 3.7515 | 2.2212 | 1.1020 | 1.1049 | 1.1049 | H7 | 2.1522 | 4.1636 | 1.1060 | 5.2194 | 2.8014 | 3.0651 | 5.4957 | 1.8032 | 6.1162 | 1.8093 | 5.1975 | 2.8891 | 3.5310 | 4.0076 | 2.4917 | H8 | 4.1636 | 2.1522 | 5.2194 | 1.1060 | 2.8014 | 3.0651 | 5.4957 | 6.1162 | 1.8032 | 5.1975 | 1.8093 | 2.8891 | 3.5310 | 2.4917 | 4.0076 | H9 | 2.0579 | 4.3129 | 1.0979 | 5.5344 | 3.3634 | 4.1575 | 1.8032 | 6.1162 | 6.2150 | 1.8066 | 5.4874 | 3.5730 | 4.3773 | 5.1754 | 3.9551 | H10 | 4.3129 | 2.0579 | 5.5344 | 1.0979 | 3.3634 | 4.1575 | 6.1162 | 1.8032 | 6.2150 | 5.4874 | 1.8066 | 3.5730 | 4.3773 | 3.9551 | 5.1754 | H11 | 2.1403 | 3.8166 | 1.1068 | 4.6558 | 2.7289 | 3.7515 | 1.8093 | 5.1975 | 1.8066 | 5.4874 | 4.3198 | 2.3604 | 4.3916 | 4.5255 | 3.5688 | H12 | 3.8166 | 2.1403 | 4.6558 | 1.1068 | 2.7289 | 3.7515 | 5.1975 | 1.8093 | 5.4874 | 1.8066 | 4.3198 | 2.3604 | 4.3916 | 3.5688 | 4.5255 | H13 | 2.1173 | 2.1173 | 2.5599 | 2.5599 | 1.1157 | 2.2212 | 2.8891 | 2.8891 | 3.5730 | 3.5730 | 2.3604 | 2.3604 | 3.1082 | 2.5771 | 2.5771 | H14 | 2.6955 | 2.6955 | 3.6889 | 3.6889 | 2.1610 | 1.1020 | 3.5310 | 3.5310 | 4.3773 | 4.3773 | 4.3916 | 4.3916 | 3.1082 | 1.7997 | 1.7997 | H15 | 3.4429 | 2.7766 | 4.2159 | 3.0474 | 2.1989 | 1.1049 | 4.0076 | 2.4917 | 5.1754 | 3.9551 | 4.5255 | 3.5688 | 2.5771 | 1.7997 | 1.7927 | H16 | 2.7766 | 3.4429 | 3.0474 | 4.2159 | 2.1989 | 1.1049 | 2.4917 | 4.0076 | 3.9551 | 5.1754 | 3.5688 | 4.5255 | 2.5771 | 1.7997 | 1.7927 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C3 | H7 | 111.691 | O1 | C3 | H9 | 104.817 | |
| O1 | C3 | H11 | 110.678 | O1 | C5 | O2 | 103.917 | |
| O1 | C5 | C6 | 110.963 | O1 | C5 | H13 | 109.347 | |
| O2 | C4 | H8 | 111.691 | O2 | C4 | H10 | 104.817 | |
| O2 | C4 | H12 | 110.678 | O2 | C5 | C6 | 110.963 | |
| O2 | C5 | H13 | 109.347 | C3 | O1 | C5 | 113.674 | |
| C4 | O2 | C5 | 113.674 | C5 | C6 | H14 | 108.097 | |
| C5 | C6 | H15 | 110.863 | C5 | C6 | H16 | 110.863 | |
| C6 | C5 | H13 | 111.989 | H7 | C3 | H9 | 109.809 | |
| H7 | C3 | H11 | 109.698 | H8 | C4 | H10 | 109.809 | |
| H8 | C4 | H12 | 109.698 | H9 | C3 | H11 | 110.051 | |
| H10 | C4 | H12 | 110.051 | H14 | C6 | H15 | 109.277 | |
| H14 | C6 | H16 | 109.277 | H15 | C6 | H16 | 108.440 |
Electronic state