| |
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 | -194.708157 |
| Energy at 298.15K | -194.717221 |
| HF Energy | -193.989345 |
| Nuclear repulsion energy | 171.984673 |
| 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' | 3298 | 3081 | 20.97 | |||
| 2 | A' | 3214 | 3003 | 36.24 | |||
| 3 | A' | 3178 | 2969 | 31.41 | |||
| 4 | A' | 3147 | 2941 | 21.23 | |||
| 5 | A' | 3111 | 2907 | 23.22 | |||
| 6 | A' | 1697 | 1586 | 1.02 | |||
| 7 | A' | 1564 | 1462 | 0.43 | |||
| 8 | A' | 1539 | 1438 | 1.57 | |||
| 9 | A' | 1373 | 1283 | 0.23 | |||
| 10 | A' | 1272 | 1188 | 1.32 | |||
| 11 | A' | 1157 | 1082 | 0.11 | |||
| 12 | A' | 1101 | 1029 | 5.40 | |||
| 13 | A' | 1009 | 943 | 0.84 | |||
| 14 | A' | 945 | 883 | 0.41 | |||
| 15 | A' | 861 | 804 | 0.39 | |||
| 16 | A' | 728 | 681 | 29.12 | |||
| 17 | A' | 602 | 563 | 8.13 | |||
| 18 | A' | 186 | 174 | 0.16 | |||
| 19 | A" | 3273 | 3058 | 5.18 | |||
| 20 | A" | 3177 | 2969 | 19.14 | |||
| 21 | A" | 3113 | 2909 | 47.88 | |||
| 22 | A" | 1547 | 1445 | 0.33 | |||
| 23 | A" | 1422 | 1329 | 1.05 | |||
| 24 | A" | 1373 | 1283 | 1.01 | |||
| 25 | A" | 1342 | 1254 | 1.21 | |||
| 26 | A" | 1256 | 1173 | 0.01 | |||
| 27 | A" | 1180 | 1102 | 1.67 | |||
| 28 | A" | 1076 | 1005 | 1.14 | |||
| 29 | A" | 966 | 903 | 0.06 | |||
| 30 | A" | 953 | 890 | 5.86 | |||
| 31 | A" | 923 | 863 | 0.86 | |||
| 32 | A" | 784 | 733 | 0.12 | |||
| 33 | A" | 394 | 369 | 0.09 |
| A | B | C |
|---|---|---|
| 0.24609 | 0.24318 | 0.13357 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.332 | -1.174 | 0.000 |
| C2 | -0.085 | -0.336 | 1.222 |
| C3 | -0.085 | -0.336 | -1.222 |
| C4 | -0.085 | 1.065 | 0.670 |
| C5 | -0.085 | 1.065 | -0.670 |
| H6 | 1.417 | -1.278 | 0.000 |
| H7 | -0.098 | -2.174 | 0.000 |
| H8 | -1.086 | -0.608 | 1.569 |
| H9 | -1.086 | -0.608 | -1.569 |
| H10 | -0.132 | 1.949 | 1.290 |
| H11 | -0.132 | 1.949 | -1.290 |
| H12 | 0.589 | -0.467 | -2.067 |
| H13 | 0.589 | -0.467 | 2.067 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5387 | 1.5387 | 2.3740 | 2.3740 | 1.0898 | 1.0885 | 2.1899 | 2.1899 | 3.4105 | 3.4105 | 2.2001 | 2.2001 | C2 | 1.5387 | 2.4430 | 1.5061 | 2.3540 | 2.1531 | 2.2063 | 1.0939 | 2.9774 | 2.2867 | 3.3962 | 3.3601 | 1.0901 | C3 | 1.5387 | 2.4430 | 2.3540 | 1.5061 | 2.1531 | 2.2063 | 2.9774 | 1.0939 | 3.3962 | 2.2867 | 1.0901 | 3.3601 | C4 | 2.3740 | 1.5061 | 2.3540 | 1.3396 | 2.8630 | 3.3072 | 2.1469 | 2.9689 | 1.0809 | 2.1507 | 3.2087 | 2.1809 | C5 | 2.3740 | 2.3540 | 1.5061 | 1.3396 | 2.8630 | 3.3072 | 2.9689 | 2.1469 | 2.1507 | 1.0809 | 2.1809 | 3.2087 | H6 | 1.0898 | 2.1531 | 2.1531 | 2.8630 | 2.8630 | 1.7599 | 3.0297 | 3.0297 | 3.8051 | 3.8051 | 2.3700 | 2.3700 | H7 | 1.0885 | 2.2063 | 2.2063 | 3.3072 | 3.3072 | 1.7599 | 2.4273 | 2.4273 | 4.3198 | 4.3198 | 2.7677 | 2.7677 | H8 | 2.1899 | 1.0939 | 2.9774 | 2.1469 | 2.9689 | 3.0297 | 2.4273 | 3.1390 | 2.7429 | 3.9528 | 4.0070 | 1.7539 | H9 | 2.1899 | 2.9774 | 1.0939 | 2.9689 | 2.1469 | 3.0297 | 2.4273 | 3.1390 | 3.9528 | 2.7429 | 1.7539 | 4.0070 | H10 | 3.4105 | 2.2867 | 3.3962 | 1.0809 | 2.1507 | 3.8051 | 4.3198 | 2.7429 | 3.9528 | 2.5807 | 4.1991 | 2.6384 | H11 | 3.4105 | 3.3962 | 2.2867 | 2.1507 | 1.0809 | 3.8051 | 4.3198 | 3.9528 | 2.7429 | 2.5807 | 2.6384 | 4.1991 | H12 | 2.2001 | 3.3601 | 1.0901 | 3.2087 | 2.1809 | 2.3700 | 2.7677 | 4.0070 | 1.7539 | 4.1991 | 2.6384 | 4.1350 | H13 | 2.2001 | 1.0901 | 3.3601 | 2.1809 | 3.2087 | 2.3700 | 2.7677 | 1.7539 | 4.0070 | 2.6384 | 4.1991 | 4.1350 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 102.454 | C1 | C2 | H8 | 111.459 | |
| C1 | C2 | H13 | 112.512 | C1 | C3 | C5 | 102.454 | |
| C1 | C3 | H9 | 111.459 | C1 | C3 | H12 | 112.512 | |
| C2 | C1 | C3 | 105.092 | C2 | C1 | H6 | 108.796 | |
| C2 | C1 | H7 | 113.117 | C2 | C4 | C5 | 111.487 | |
| C2 | C4 | H10 | 123.402 | C3 | C1 | H6 | 108.796 | |
| C3 | C1 | H7 | 113.117 | C3 | C5 | C4 | 111.487 | |
| C3 | C5 | H11 | 123.402 | C4 | C2 | H8 | 110.319 | |
| C4 | C2 | H13 | 113.316 | C4 | C5 | H11 | 125.038 | |
| C5 | C3 | H9 | 110.319 | C5 | C3 | H12 | 113.316 | |
| C5 | C4 | H10 | 125.038 | H6 | C1 | H7 | 107.795 | |
| H8 | C2 | H13 | 106.855 | H9 | C3 | H12 | 106.855 |
Electronic state