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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 | -32.635188 |
| Energy at 298.15K | -32.643562 |
| HF Energy | -32.032031 |
| Nuclear repulsion energy | 89.742112 |
| 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' | 3200 | 3038 | 60.55 | |||
| 2 | A' | 3182 | 3021 | 9.65 | |||
| 3 | A' | 3166 | 3006 | 12.80 | |||
| 4 | A' | 3114 | 2957 | 49.79 | |||
| 5 | A' | 3096 | 2939 | 10.79 | |||
| 6 | A' | 1754 | 1665 | 14.28 | |||
| 7 | A' | 1535 | 1457 | 0.00 | |||
| 8 | A' | 1503 | 1427 | 3.55 | |||
| 9 | A' | 1450 | 1376 | 0.67 | |||
| 10 | A' | 1276 | 1211 | 0.33 | |||
| 11 | A' | 1227 | 1165 | 0.11 | |||
| 12 | A' | 1034 | 982 | 0.44 | |||
| 13 | A' | 983 | 933 | 1.08 | |||
| 14 | A' | 904 | 858 | 0.97 | |||
| 15 | A' | 811 | 770 | 77.18 | |||
| 16 | A' | 752 | 714 | 3.98 | |||
| 17 | A' | 655 | 622 | 2.11 | |||
| 18 | A' | 340 | 323 | 5.69 | |||
| 19 | A' | 127 | 120 | 0.33 | |||
| 20 | A" | 3273 | 3107 | 14.02 | |||
| 21 | A" | 3176 | 3015 | 9.76 | |||
| 22 | A" | 3095 | 2938 | 57.63 | |||
| 23 | A" | 1498 | 1422 | 3.76 | |||
| 24 | A" | 1291 | 1225 | 0.16 | |||
| 25 | A" | 1260 | 1196 | 0.65 | |||
| 26 | A" | 1207 | 1146 | 0.37 | |||
| 27 | A" | 1191 | 1131 | 5.32 | |||
| 28 | A" | 1054 | 1000 | 0.20 | |||
| 29 | A" | 948 | 900 | 2.30 | |||
| 30 | A" | 909 | 863 | 0.64 | |||
| 31 | A" | 813 | 772 | 0.74 | |||
| 32 | A" | 650 | 617 | 0.33 | |||
| 33 | A" | 337 | 320 | 0.00 |
| A | B | C |
|---|---|---|
| 0.33482 | 0.15034 | 0.11398 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.243 | -0.417 | 1.103 |
| C2 | 0.243 | -0.417 | -1.103 |
| C3 | 0.000 | 0.625 | 0.000 |
| C4 | 0.012 | -1.516 | 0.000 |
| C5 | -0.496 | 1.899 | 0.000 |
| H6 | -0.436 | -0.405 | 1.973 |
| H7 | -0.436 | -0.405 | -1.973 |
| H8 | 1.292 | -0.414 | 1.452 |
| H9 | 1.292 | -0.414 | -1.452 |
| H10 | -0.694 | 2.427 | 0.940 |
| H11 | -0.694 | 2.427 | -0.940 |
| H12 | 0.701 | -2.378 | 0.000 |
| H13 | -1.032 | -1.874 | 0.000 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 2.2054 | 1.5365 | 1.5737 | 2.6695 | 1.1034 | 3.1495 | 1.1059 | 2.7617 | 2.9991 | 3.6250 | 2.2955 | 2.2273 | C2 | 2.2054 | 1.5365 | 1.5737 | 2.6695 | 3.1495 | 1.1034 | 2.7617 | 1.1059 | 3.6250 | 2.9991 | 2.2955 | 2.2273 | C3 | 1.5365 | 1.5365 | 2.1408 | 1.3673 | 2.2675 | 2.2675 | 2.2035 | 2.2035 | 2.1480 | 2.1480 | 3.0833 | 2.7029 | C4 | 1.5737 | 1.5737 | 2.1408 | 3.4524 | 2.3081 | 2.3081 | 2.2275 | 2.2275 | 4.1148 | 4.1148 | 1.1032 | 1.1032 | C5 | 2.6695 | 2.6695 | 1.3673 | 3.4524 | 3.0334 | 3.0334 | 3.2640 | 3.2640 | 1.0963 | 1.0963 | 4.4409 | 3.8100 | H6 | 1.1034 | 3.1495 | 2.2675 | 2.3081 | 3.0334 | 3.9456 | 1.8046 | 3.8358 | 3.0254 | 4.0707 | 3.0128 | 2.5307 | H7 | 3.1495 | 1.1034 | 2.2675 | 2.3081 | 3.0334 | 3.9456 | 3.8358 | 1.8046 | 4.0707 | 3.0254 | 3.0128 | 2.5307 | H8 | 1.1059 | 2.7617 | 2.2035 | 2.2275 | 3.2640 | 1.8046 | 3.8358 | 2.9037 | 3.5037 | 4.2113 | 2.5131 | 3.1047 | H9 | 2.7617 | 1.1059 | 2.2035 | 2.2275 | 3.2640 | 3.8358 | 1.8046 | 2.9037 | 4.2113 | 3.5037 | 2.5131 | 3.1047 | H10 | 2.9991 | 3.6250 | 2.1480 | 4.1148 | 1.0963 | 3.0254 | 4.0707 | 3.5037 | 4.2113 | 1.8800 | 5.0909 | 4.4153 | H11 | 3.6250 | 2.9991 | 2.1480 | 4.1148 | 1.0963 | 4.0707 | 3.0254 | 4.2113 | 3.5037 | 1.8800 | 5.0909 | 4.4153 | H12 | 2.2955 | 2.2955 | 3.0833 | 1.1032 | 4.4409 | 3.0128 | 3.0128 | 2.5131 | 2.5131 | 5.0909 | 5.0909 | 1.8043 | H13 | 2.2273 | 2.2273 | 2.7029 | 1.1032 | 3.8100 | 2.5307 | 2.5307 | 3.1047 | 3.1047 | 4.4153 | 4.4153 | 1.8043 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C3 | C2 | 91.728 | C1 | C3 | C5 | 133.573 | |
| C1 | C4 | C2 | 88.969 | C1 | C4 | H12 | 116.996 | |
| C1 | C4 | H13 | 111.403 | C2 | C3 | C5 | 133.573 | |
| C2 | C4 | H12 | 116.996 | C2 | C4 | H13 | 111.403 | |
| C3 | C1 | C4 | 86.990 | C3 | C1 | H6 | 117.456 | |
| C3 | C1 | H8 | 111.978 | C3 | C2 | C4 | 86.990 | |
| C3 | C2 | H7 | 117.456 | C3 | C2 | H9 | 111.978 | |
| C3 | C5 | H10 | 120.968 | C3 | C5 | H11 | 120.968 | |
| C4 | C1 | H6 | 118.058 | C4 | C1 | H8 | 111.262 | |
| C4 | C2 | H7 | 118.058 | C4 | C2 | H9 | 111.262 | |
| H6 | C1 | H8 | 109.536 | H7 | C2 | H9 | 109.536 | |
| H10 | C5 | H11 | 118.057 | H12 | C4 | H13 | 109.723 |
Electronic state