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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 | -194.955653 |
| Energy at 298.15K | -194.964715 |
| HF Energy | -194.043339 |
| Nuclear repulsion energy | 172.706312 |
| 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' | 3266 | 3100 | 16.24 | |||
| 2 | A' | 3158 | 2999 | 30.46 | |||
| 3 | A' | 3132 | 2974 | 26.67 | |||
| 4 | A' | 3102 | 2945 | 15.71 | |||
| 5 | A' | 3066 | 2911 | 24.64 | |||
| 6 | A' | 1670 | 1586 | 1.52 | |||
| 7 | A' | 1524 | 1447 | 1.71 | |||
| 8 | A' | 1500 | 1424 | 2.96 | |||
| 9 | A' | 1336 | 1268 | 1.39 | |||
| 10 | A' | 1250 | 1187 | 1.42 | |||
| 11 | A' | 1142 | 1084 | 0.12 | |||
| 12 | A' | 1077 | 1022 | 7.46 | |||
| 13 | A' | 999 | 949 | 1.33 | |||
| 14 | A' | 937 | 890 | 0.64 | |||
| 15 | A' | 849 | 806 | 0.60 | |||
| 16 | A' | 730 | 693 | 36.17 | |||
| 17 | A' | 589 | 560 | 7.10 | |||
| 18 | A' | 189 | 180 | 0.14 | |||
| 19 | A" | 3233 | 3070 | 4.04 | |||
| 20 | A" | 3129 | 2971 | 26.65 | |||
| 21 | A" | 3070 | 2914 | 34.99 | |||
| 22 | A" | 1506 | 1430 | 2.60 | |||
| 23 | A" | 1395 | 1325 | 2.19 | |||
| 24 | A" | 1338 | 1271 | 0.49 | |||
| 25 | A" | 1314 | 1247 | 1.50 | |||
| 26 | A" | 1229 | 1167 | 0.00 | |||
| 27 | A" | 1159 | 1101 | 2.02 | |||
| 28 | A" | 1059 | 1005 | 1.75 | |||
| 29 | A" | 978 | 928 | 0.18 | |||
| 30 | A" | 941 | 894 | 8.74 | |||
| 31 | A" | 900 | 854 | 0.95 | |||
| 32 | A" | 782 | 742 | 0.18 | |||
| 33 | A" | 399 | 379 | 0.08 |
| A | B | C |
|---|---|---|
| 0.24809 | 0.24522 | 0.13482 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.339 | -1.167 | 0.000 |
| C2 | -0.087 | -0.336 | 1.216 |
| C3 | -0.087 | -0.336 | -1.216 |
| C4 | -0.087 | 1.060 | 0.667 |
| C5 | -0.087 | 1.060 | -0.667 |
| H6 | 1.422 | -1.249 | 0.000 |
| H7 | -0.073 | -2.170 | 0.000 |
| H8 | -1.089 | -0.605 | 1.553 |
| H9 | -1.089 | -0.605 | -1.553 |
| H10 | -0.138 | 1.941 | 1.281 |
| H11 | -0.138 | 1.941 | -1.281 |
| H12 | 0.579 | -0.466 | -2.063 |
| H13 | 0.579 | -0.466 | 2.063 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5332 | 1.5332 | 2.3632 | 2.3632 | 1.0864 | 1.0841 | 2.1830 | 2.1830 | 3.3958 | 3.3958 | 2.1926 | 2.1926 | C2 | 1.5332 | 2.4324 | 1.5003 | 2.3439 | 2.1423 | 2.2003 | 1.0904 | 2.9571 | 2.2791 | 3.3802 | 3.3491 | 1.0857 | C3 | 1.5332 | 2.4324 | 2.3439 | 1.5003 | 2.1423 | 2.2003 | 2.9571 | 1.0904 | 3.3802 | 2.2791 | 1.0857 | 3.3491 | C4 | 2.3632 | 1.5003 | 2.3439 | 1.3332 | 2.8375 | 3.2976 | 2.1356 | 2.9499 | 1.0758 | 2.1384 | 3.1976 | 2.1732 | C5 | 2.3632 | 2.3439 | 1.5003 | 1.3332 | 2.8375 | 3.2976 | 2.9499 | 2.1356 | 2.1384 | 1.0758 | 2.1732 | 3.1976 | H6 | 1.0864 | 2.1423 | 2.1423 | 2.8375 | 2.8375 | 1.7563 | 3.0216 | 3.0216 | 3.7754 | 3.7754 | 2.3624 | 2.3624 | H7 | 1.0841 | 2.2003 | 2.2003 | 3.2976 | 3.2976 | 1.7563 | 2.4271 | 2.4271 | 4.3065 | 4.3065 | 2.7545 | 2.7545 | H8 | 2.1830 | 1.0904 | 2.9571 | 2.1356 | 2.9499 | 3.0216 | 2.4271 | 3.1061 | 2.7316 | 3.9267 | 3.9850 | 1.7499 | H9 | 2.1830 | 2.9571 | 1.0904 | 2.9499 | 2.1356 | 3.0216 | 2.4271 | 3.1061 | 3.9267 | 2.7316 | 1.7499 | 3.9850 | H10 | 3.3958 | 2.2791 | 3.3802 | 1.0758 | 2.1384 | 3.7754 | 4.3065 | 2.7316 | 3.9267 | 2.5620 | 4.1827 | 2.6309 | H11 | 3.3958 | 3.3802 | 2.2791 | 2.1384 | 1.0758 | 3.7754 | 4.3065 | 3.9267 | 2.7316 | 2.5620 | 2.6309 | 4.1827 | H12 | 2.1926 | 3.3491 | 1.0857 | 3.1976 | 2.1732 | 2.3624 | 2.7545 | 3.9850 | 1.7499 | 4.1827 | 2.6309 | 4.1268 | H13 | 2.1926 | 1.0857 | 3.3491 | 2.1732 | 3.1976 | 2.3624 | 2.7545 | 1.7499 | 3.9850 | 2.6309 | 4.1827 | 4.1268 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 102.337 | C1 | C2 | H8 | 111.501 | |
| C1 | C2 | H13 | 112.573 | C1 | C3 | C5 | 102.337 | |
| C1 | C3 | H9 | 111.501 | C1 | C3 | H12 | 112.573 | |
| C2 | C1 | C3 | 104.976 | C2 | C1 | H6 | 108.525 | |
| C2 | C1 | H7 | 113.302 | C2 | C4 | C5 | 111.490 | |
| C2 | C4 | H10 | 123.593 | C3 | C1 | H6 | 108.525 | |
| C3 | C1 | H7 | 113.302 | C3 | C5 | C4 | 111.490 | |
| C3 | C5 | H11 | 123.593 | C4 | C2 | H8 | 110.035 | |
| C4 | C2 | H13 | 113.387 | C4 | C5 | H11 | 124.828 | |
| C5 | C3 | H9 | 110.035 | C5 | C3 | H12 | 113.387 | |
| C5 | C4 | H10 | 124.828 | H6 | C1 | H7 | 108.035 | |
| H8 | C2 | H13 | 107.059 | H9 | C3 | H12 | 107.059 |
Electronic state