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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 | -194.663876 |
| Energy at 298.15K | -194.672898 |
| HF Energy | -193.976044 |
| Nuclear repulsion energy | 171.118100 |
| 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' | 3240 | 3067 | 23.43 | |||
| 2 | A' | 3146 | 2978 | 41.53 | |||
| 3 | A' | 3114 | 2947 | 38.69 | |||
| 4 | A' | 3091 | 2925 | 16.65 | |||
| 5 | A' | 3060 | 2896 | 23.67 | |||
| 6 | A' | 1729 | 1636 | 0.77 | |||
| 7 | A' | 1568 | 1484 | 0.82 | |||
| 8 | A' | 1541 | 1459 | 1.63 | |||
| 9 | A' | 1382 | 1308 | 0.55 | |||
| 10 | A' | 1270 | 1202 | 1.24 | |||
| 11 | A' | 1162 | 1100 | 0.09 | |||
| 12 | A' | 1105 | 1046 | 5.91 | |||
| 13 | A' | 1007 | 953 | 1.14 | |||
| 14 | A' | 940 | 890 | 0.42 | |||
| 15 | A' | 855 | 809 | 0.40 | |||
| 16 | A' | 726 | 688 | 30.57 | |||
| 17 | A' | 615 | 582 | 10.38 | |||
| 18 | A' | 166 | 158 | 0.14 | |||
| 19 | A" | 3216 | 3044 | 6.76 | |||
| 20 | A" | 3112 | 2945 | 21.97 | |||
| 21 | A" | 3060 | 2897 | 48.98 | |||
| 22 | A" | 1550 | 1467 | 0.92 | |||
| 23 | A" | 1422 | 1346 | 1.55 | |||
| 24 | A" | 1372 | 1299 | 0.79 | |||
| 25 | A" | 1347 | 1275 | 0.91 | |||
| 26 | A" | 1263 | 1195 | 0.00 | |||
| 27 | A" | 1184 | 1121 | 1.23 | |||
| 28 | A" | 1079 | 1021 | 0.86 | |||
| 29 | A" | 964 | 912 | 0.14 | |||
| 30 | A" | 948 | 897 | 5.87 | |||
| 31 | A" | 923 | 874 | 0.84 | |||
| 32 | A" | 790 | 748 | 0.15 | |||
| 33 | A" | 392 | 371 | 0.05 |
| A | B | C |
|---|---|---|
| 0.24352 | 0.24112 | 0.13186 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.286 | -1.197 | 0.000 |
| C2 | -0.074 | -0.331 | 1.231 |
| C3 | -0.074 | -0.331 | -1.231 |
| C4 | -0.074 | 1.074 | 0.669 |
| C5 | -0.074 | 1.074 | -0.669 |
| H6 | 1.365 | -1.391 | 0.000 |
| H7 | -0.222 | -2.168 | 0.000 |
| H8 | -1.067 | -0.586 | 1.632 |
| H9 | -1.067 | -0.586 | -1.632 |
| H10 | -0.112 | 1.963 | 1.295 |
| H11 | -0.112 | 1.963 | -1.295 |
| H12 | 0.639 | -0.464 | -2.056 |
| H13 | 0.639 | -0.464 | 2.056 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5476 | 1.5476 | 2.3938 | 2.3938 | 1.0969 | 1.0961 | 2.2061 | 2.2061 | 3.4377 | 3.4377 | 2.2110 | 2.2110 | C2 | 1.5476 | 2.4628 | 1.5131 | 2.3629 | 2.1706 | 2.2168 | 1.1009 | 3.0414 | 2.2949 | 3.4126 | 3.3663 | 1.0981 | C3 | 1.5476 | 2.4628 | 2.3629 | 1.5131 | 2.1706 | 2.2168 | 3.0414 | 1.1009 | 3.4126 | 2.2949 | 1.0981 | 3.3663 | C4 | 2.3938 | 1.5131 | 2.3629 | 1.3375 | 2.9315 | 3.3135 | 2.1604 | 3.0055 | 1.0884 | 2.1562 | 3.2085 | 2.1899 | C5 | 2.3938 | 2.3629 | 1.5131 | 1.3375 | 2.9315 | 3.3135 | 3.0055 | 2.1604 | 2.1562 | 1.0884 | 2.1899 | 3.2085 | H6 | 1.0969 | 2.1706 | 2.1706 | 2.9315 | 2.9315 | 1.7669 | 3.0379 | 3.0379 | 3.8872 | 3.8872 | 2.3693 | 2.3693 | H7 | 1.0961 | 2.2168 | 2.2168 | 3.3135 | 3.3135 | 1.7669 | 2.4255 | 2.4255 | 4.3307 | 4.3307 | 2.8060 | 2.8060 | H8 | 2.2061 | 1.1009 | 3.0414 | 2.1604 | 3.0055 | 3.0379 | 2.4255 | 3.2639 | 2.7422 | 3.9968 | 4.0652 | 1.7625 | H9 | 2.2061 | 3.0414 | 1.1009 | 3.0055 | 2.1604 | 3.0379 | 2.4255 | 3.2639 | 3.9968 | 2.7422 | 1.7625 | 4.0652 | H10 | 3.4377 | 2.2949 | 3.4126 | 1.0884 | 2.1562 | 3.8872 | 4.3307 | 2.7422 | 3.9968 | 2.5904 | 4.2049 | 2.6515 | H11 | 3.4377 | 3.4126 | 2.2949 | 2.1562 | 1.0884 | 3.8872 | 4.3307 | 3.9968 | 2.7422 | 2.5904 | 2.6515 | 4.2049 | H12 | 2.2110 | 3.3663 | 1.0981 | 3.2085 | 2.1899 | 2.3693 | 2.8060 | 4.0652 | 1.7625 | 4.2049 | 2.6515 | 4.1116 | H13 | 2.2110 | 1.0981 | 3.3663 | 2.1899 | 3.2085 | 2.3693 | 2.8060 | 1.7625 | 4.0652 | 2.6515 | 4.2049 | 4.1116 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 102.907 | C1 | C2 | H8 | 111.698 | |
| C1 | C2 | H13 | 112.265 | C1 | C3 | C5 | 102.907 | |
| C1 | C3 | H9 | 111.698 | C1 | C3 | H12 | 112.265 | |
| C2 | C1 | C3 | 105.441 | C2 | C1 | H6 | 109.142 | |
| C2 | C1 | H7 | 112.852 | C2 | C4 | C5 | 111.831 | |
| C2 | C4 | H10 | 122.978 | C3 | C1 | H6 | 109.142 | |
| C3 | C1 | H7 | 112.852 | C3 | C5 | C4 | 111.831 | |
| C3 | C5 | H11 | 122.978 | C4 | C2 | H8 | 110.491 | |
| C4 | C2 | H13 | 113.036 | C4 | C5 | H11 | 125.142 | |
| C5 | C3 | H9 | 110.491 | C5 | C3 | H12 | 113.036 | |
| C5 | C4 | H10 | 125.142 | H6 | C1 | H7 | 107.346 | |
| H8 | C2 | H13 | 106.552 | H9 | C3 | H12 | 106.552 |
Electronic state