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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 | -193.356415 |
| Energy at 298.15K | -193.365389 |
| Nuclear repulsion energy | 169.413173 |
| 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' | 3244 | 3076 | 18.42 | |||
| 2 | A' | 3168 | 3004 | 34.57 | |||
| 3 | A' | 3131 | 2968 | 25.62 | |||
| 4 | A' | 3109 | 2948 | 16.52 | |||
| 5 | A' | 3082 | 2921 | 11.99 | |||
| 6 | A' | 1649 | 1563 | 0.20 | |||
| 7 | A' | 1595 | 1513 | 1.46 | |||
| 8 | A' | 1576 | 1494 | 1.15 | |||
| 9 | A' | 1357 | 1287 | 2.07 | |||
| 10 | A' | 1292 | 1225 | 1.56 | |||
| 11 | A' | 1186 | 1124 | 0.07 | |||
| 12 | A' | 1109 | 1051 | 4.79 | |||
| 13 | A' | 961 | 911 | 1.32 | |||
| 14 | A' | 891 | 844 | 0.50 | |||
| 15 | A' | 840 | 796 | 0.16 | |||
| 16 | A' | 734 | 696 | 35.13 | |||
| 17 | A' | 634 | 601 | 17.18 | |||
| 18 | A' | 136 | 129 | 0.12 | |||
| 19 | A" | 3214 | 3047 | 5.05 | |||
| 20 | A" | 3131 | 2968 | 10.30 | |||
| 21 | A" | 3082 | 2922 | 40.39 | |||
| 22 | A" | 1587 | 1504 | 1.28 | |||
| 23 | A" | 1415 | 1342 | 1.38 | |||
| 24 | A" | 1383 | 1311 | 0.25 | |||
| 25 | A" | 1364 | 1293 | 4.04 | |||
| 26 | A" | 1257 | 1192 | 0.04 | |||
| 27 | A" | 1219 | 1155 | 0.92 | |||
| 28 | A" | 1037 | 983 | 0.29 | |||
| 29 | A" | 975 | 924 | 0.01 | |||
| 30 | A" | 935 | 887 | 1.03 | |||
| 31 | A" | 889 | 842 | 4.89 | |||
| 32 | A" | 796 | 754 | 0.31 | |||
| 33 | A" | 392 | 372 | 0.04 |
| A | B | C |
|---|---|---|
| 0.23790 | 0.23595 | 0.12838 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.268 | -1.222 | 0.000 |
| C2 | -0.070 | -0.332 | 1.253 |
| C3 | -0.070 | -0.332 | -1.253 |
| C4 | -0.070 | 1.088 | 0.673 |
| C5 | -0.070 | 1.088 | -0.673 |
| H6 | 1.339 | -1.446 | 0.000 |
| H7 | -0.288 | -2.164 | 0.000 |
| H8 | -1.058 | -0.580 | 1.661 |
| H9 | -1.058 | -0.580 | -1.661 |
| H10 | -0.105 | 1.973 | 1.300 |
| H11 | -0.105 | 1.973 | -1.300 |
| H12 | 0.671 | -0.458 | -2.050 |
| H13 | 0.671 | -0.458 | 2.050 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5731 | 1.5731 | 2.4293 | 2.4293 | 1.0948 | 1.0937 | 2.2200 | 2.2200 | 3.4686 | 3.4686 | 2.2243 | 2.2243 | C2 | 1.5731 | 2.5050 | 1.5336 | 2.3922 | 2.1899 | 2.2298 | 1.0980 | 3.0868 | 2.3052 | 3.4387 | 3.3868 | 1.0954 | C3 | 1.5731 | 2.5050 | 2.3922 | 1.5336 | 2.1899 | 2.2298 | 3.0868 | 1.0980 | 3.4387 | 2.3052 | 1.0954 | 3.3868 | C4 | 2.4293 | 1.5336 | 2.3922 | 1.3455 | 2.9766 | 3.3276 | 2.1765 | 3.0344 | 1.0848 | 2.1619 | 3.2176 | 2.1991 | C5 | 2.4293 | 2.3922 | 1.5336 | 1.3455 | 2.9766 | 3.3276 | 3.0344 | 2.1765 | 2.1619 | 1.0848 | 2.1991 | 3.2176 | H6 | 1.0948 | 2.1899 | 2.1899 | 2.9766 | 2.9766 | 1.7787 | 3.0424 | 3.0424 | 3.9323 | 3.9323 | 2.3718 | 2.3718 | H7 | 1.0937 | 2.2298 | 2.2298 | 3.3276 | 3.3276 | 1.7787 | 2.4204 | 2.4204 | 4.3394 | 4.3394 | 2.8337 | 2.8337 | H8 | 2.2200 | 1.0980 | 3.0868 | 2.1765 | 3.0344 | 3.0424 | 2.4204 | 3.3225 | 2.7490 | 4.0240 | 4.0959 | 1.7759 | H9 | 2.2200 | 3.0868 | 1.0980 | 3.0344 | 2.1765 | 3.0424 | 2.4204 | 3.3225 | 4.0240 | 2.7490 | 1.7759 | 4.0959 | H10 | 3.4686 | 2.3052 | 3.4387 | 1.0848 | 2.1619 | 3.9323 | 4.3394 | 2.7490 | 4.0240 | 2.5992 | 4.2108 | 2.6597 | H11 | 3.4686 | 3.4387 | 2.3052 | 2.1619 | 1.0848 | 3.9323 | 4.3394 | 4.0240 | 2.7490 | 2.5992 | 2.6597 | 4.2108 | H12 | 2.2243 | 3.3868 | 1.0954 | 3.2176 | 2.1991 | 2.3718 | 2.8337 | 4.0959 | 1.7759 | 4.2108 | 2.6597 | 4.1000 | H13 | 2.2243 | 1.0954 | 3.3868 | 2.1991 | 3.2176 | 2.3718 | 2.8337 | 1.7759 | 4.0959 | 2.6597 | 4.2108 | 4.1000 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 102.871 | C1 | C2 | H8 | 111.182 | |
| C1 | C2 | H13 | 111.679 | C1 | C3 | C5 | 102.871 | |
| C1 | C3 | H9 | 111.182 | C1 | C3 | H12 | 111.679 | |
| C2 | C1 | C3 | 105.541 | C2 | C1 | H6 | 109.019 | |
| C2 | C1 | H7 | 112.218 | C2 | C4 | C5 | 112.212 | |
| C2 | C4 | H10 | 122.448 | C3 | C1 | H6 | 109.019 | |
| C3 | C1 | H7 | 112.218 | C3 | C5 | C4 | 112.212 | |
| C3 | C5 | H11 | 122.448 | C4 | C2 | H8 | 110.504 | |
| C4 | C2 | H13 | 112.471 | C4 | C5 | H11 | 125.300 | |
| C5 | C3 | H9 | 110.504 | C5 | C3 | H12 | 112.471 | |
| C5 | C4 | H10 | 125.300 | H6 | C1 | H7 | 108.725 | |
| H8 | C2 | H13 | 108.123 | H9 | C3 | H12 | 108.123 |
Electronic state