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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 | -32.437263 |
| Energy at 298.15K | -32.446163 |
| HF Energy | -31.996175 |
| Nuclear repulsion energy | 90.943013 |
| 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' | 3161 | 3085 | 38.57 | |||
| 2 | A' | 3068 | 2995 | 79.05 | |||
| 3 | A' | 3029 | 2956 | 40.85 | |||
| 4 | A' | 2994 | 2922 | 46.44 | |||
| 5 | A' | 2968 | 2897 | 19.05 | |||
| 6 | A' | 1600 | 1562 | 2.08 | |||
| 7 | A' | 1531 | 1494 | 2.34 | |||
| 8 | A' | 1508 | 1472 | 1.34 | |||
| 9 | A' | 1349 | 1317 | 0.74 | |||
| 10 | A' | 1232 | 1202 | 2.19 | |||
| 11 | A' | 1133 | 1106 | 0.11 | |||
| 12 | A' | 1093 | 1067 | 9.13 | |||
| 13 | A' | 966 | 943 | 2.42 | |||
| 14 | A' | 888 | 866 | 0.75 | |||
| 15 | A' | 814 | 794 | 0.31 | |||
| 16 | A' | 704 | 688 | 40.65 | |||
| 17 | A' | 615 | 600 | 19.13 | |||
| 18 | A' | 129 | 126 | 0.18 | |||
| 19 | A" | 3128 | 3053 | 12.60 | |||
| 20 | A" | 3031 | 2959 | 14.99 | |||
| 21 | A" | 2970 | 2898 | 89.93 | |||
| 22 | A" | 1520 | 1484 | 2.55 | |||
| 23 | A" | 1378 | 1345 | 0.89 | |||
| 24 | A" | 1336 | 1304 | 0.76 | |||
| 25 | A" | 1326 | 1294 | 1.33 | |||
| 26 | A" | 1218 | 1188 | 0.00 | |||
| 27 | A" | 1154 | 1126 | 0.68 | |||
| 28 | A" | 1049 | 1024 | 0.32 | |||
| 29 | A" | 936 | 913 | 2.07 | |||
| 30 | A" | 898 | 877 | 7.17 | |||
| 31 | A" | 886 | 865 | 0.21 | |||
| 32 | A" | 766 | 748 | 0.36 | |||
| 33 | A" | 378 | 369 | 0.02 |
| A | B | C |
|---|---|---|
| 0.23394 | 0.23052 | 0.12559 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.252 | -1.212 | 0.000 |
| C2 | -0.067 | -0.312 | 1.266 |
| C3 | -0.067 | -0.312 | -1.266 |
| C4 | -0.067 | 1.120 | 0.686 |
| C5 | -0.067 | 1.120 | -0.686 |
| H6 | 1.322 | -1.485 | 0.000 |
| H7 | -0.342 | -2.142 | 0.000 |
| H8 | -1.055 | -0.562 | 1.699 |
| H9 | -1.055 | -0.562 | -1.699 |
| H10 | -0.088 | 2.015 | 1.314 |
| H11 | -0.088 | 2.015 | -1.314 |
| H12 | 0.687 | -0.444 | -2.063 |
| H13 | 0.687 | -0.444 | 2.063 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5859 | 1.5859 | 2.4518 | 2.4518 | 1.1042 | 1.1033 | 2.2401 | 2.2401 | 3.5013 | 3.5013 | 2.2437 | 2.2437 | C2 | 1.5859 | 2.5325 | 1.5453 | 2.4213 | 2.2155 | 2.2418 | 1.1074 | 3.1354 | 2.3282 | 3.4749 | 3.4158 | 1.1046 | C3 | 1.5859 | 2.5325 | 2.4213 | 1.5453 | 2.2155 | 2.2418 | 3.1354 | 1.1074 | 3.4749 | 2.3282 | 1.1046 | 3.4158 | C4 | 2.4518 | 1.5453 | 2.4213 | 1.3721 | 3.0308 | 3.3443 | 2.1982 | 3.0812 | 1.0938 | 2.1913 | 3.2509 | 2.2154 | C5 | 2.4518 | 2.4213 | 1.5453 | 1.3721 | 3.0308 | 3.3443 | 3.0812 | 2.1982 | 2.1913 | 1.0938 | 2.2154 | 3.2509 | H6 | 1.1042 | 2.2155 | 2.2155 | 3.0308 | 3.0308 | 1.7892 | 3.0643 | 3.0643 | 3.9958 | 3.9958 | 2.3963 | 2.3963 | H7 | 1.1033 | 2.2418 | 2.2418 | 3.3443 | 3.3443 | 1.7892 | 2.4267 | 2.4267 | 4.3671 | 4.3671 | 2.8631 | 2.8631 | H8 | 2.2401 | 1.1074 | 3.1354 | 2.1982 | 3.0812 | 3.0643 | 2.4267 | 3.3975 | 2.7799 | 4.0811 | 4.1471 | 1.7840 | H9 | 2.2401 | 3.1354 | 1.1074 | 3.0812 | 2.1982 | 3.0643 | 2.4267 | 3.3975 | 4.0811 | 2.7799 | 1.7840 | 4.1471 | H10 | 3.5013 | 2.3282 | 3.4749 | 1.0938 | 2.1913 | 3.9958 | 4.3671 | 2.7799 | 4.0811 | 2.6276 | 4.2483 | 2.6848 | H11 | 3.5013 | 3.4749 | 2.3282 | 2.1913 | 1.0938 | 3.9958 | 4.3671 | 4.0811 | 2.7799 | 2.6276 | 2.6848 | 4.2483 | H12 | 2.2437 | 3.4158 | 1.1046 | 3.2509 | 2.2154 | 2.3963 | 2.8631 | 4.1471 | 1.7840 | 4.2483 | 2.6848 | 4.1253 | H13 | 2.2437 | 1.1046 | 3.4158 | 2.2154 | 3.2509 | 2.3963 | 2.8631 | 1.7840 | 4.1471 | 2.6848 | 4.2483 | 4.1253 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 103.069 | C1 | C2 | H8 | 111.310 | |
| C1 | C2 | H13 | 111.762 | C1 | C3 | C5 | 103.069 | |
| C1 | C3 | H9 | 111.310 | C1 | C3 | H12 | 111.762 | |
| C2 | C1 | C3 | 105.961 | C2 | C1 | H6 | 109.586 | |
| C2 | C1 | H7 | 111.690 | C2 | C4 | C5 | 112.053 | |
| C2 | C4 | H10 | 122.907 | C3 | C1 | H6 | 109.586 | |
| C3 | C1 | H7 | 111.690 | C3 | C5 | C4 | 112.053 | |
| C3 | C5 | H11 | 122.907 | C4 | C2 | H8 | 110.849 | |
| C4 | C2 | H13 | 112.387 | C4 | C5 | H11 | 125.026 | |
| C5 | C3 | H9 | 110.849 | C5 | C3 | H12 | 112.387 | |
| C5 | C4 | H10 | 125.026 | H6 | C1 | H7 | 108.301 | |
| H8 | C2 | H13 | 107.510 | H9 | C3 | H12 | 107.510 |
Electronic state