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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 | -615.708570 |
| Energy at 298.15K | -615.715829 |
| HF Energy | -615.017388 |
| Nuclear repulsion energy | 203.949331 |
| 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' | 3320 | 3109 | 8.04 | |||
| 2 | A' | 3252 | 3045 | 6.74 | |||
| 3 | A' | 3230 | 3025 | 25.48 | |||
| 4 | A' | 3132 | 2933 | 16.37 | |||
| 5 | A' | 3112 | 2915 | 23.50 | |||
| 6 | A' | 1723 | 1614 | 18.65 | |||
| 7 | A' | 1570 | 1470 | 4.15 | |||
| 8 | A' | 1536 | 1439 | 1.25 | |||
| 9 | A' | 1467 | 1374 | 6.88 | |||
| 10 | A' | 1418 | 1328 | 16.75 | |||
| 11 | A' | 1359 | 1273 | 1.47 | |||
| 12 | A' | 1310 | 1226 | 5.13 | |||
| 13 | A' | 1142 | 1070 | 1.19 | |||
| 14 | A' | 1072 | 1004 | 6.56 | |||
| 15 | A' | 926 | 867 | 6.87 | |||
| 16 | A' | 877 | 822 | 49.33 | |||
| 17 | A' | 532 | 498 | 1.68 | |||
| 18 | A' | 334 | 313 | 0.73 | |||
| 19 | A' | 193 | 181 | 0.39 | |||
| 20 | A" | 3227 | 3022 | 25.67 | |||
| 21 | A" | 3155 | 2954 | 14.09 | |||
| 22 | A" | 1559 | 1460 | 5.82 | |||
| 23 | A" | 1330 | 1245 | 0.12 | |||
| 24 | A" | 1139 | 1067 | 1.20 | |||
| 25 | A" | 994 | 931 | 38.38 | |||
| 26 | A" | 841 | 787 | 4.67 | |||
| 27 | A" | 735 | 688 | 0.18 | |||
| 28 | A" | 319 | 298 | 0.54 | |||
| 29 | A" | 204 | 191 | 0.31 | |||
| 30 | A" | 138 | 129 | 0.59 |
| A | B | C |
|---|---|---|
| 0.47721 | 0.05331 | 0.04881 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.903 | -1.680 | 0.000 |
| H2 | 2.451 | -2.620 | 0.000 |
| H3 | 2.204 | -1.116 | 0.882 |
| H4 | 2.204 | -1.116 | -0.882 |
| C5 | 0.402 | -1.939 | 0.000 |
| H6 | 0.136 | -2.545 | -0.871 |
| H7 | 0.136 | -2.545 | 0.871 |
| C8 | 0.000 | 0.540 | 0.000 |
| Cl9 | -1.041 | 1.927 | 0.000 |
| H10 | 1.047 | 0.797 | 0.000 |
| C11 | -0.464 | -0.712 | 0.000 |
| H12 | -1.537 | -0.868 | 0.000 |
| C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | Cl9 | H10 | C11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.0885 | 1.0893 | 1.0893 | 1.5230 | 2.1514 | 2.1514 | 2.9240 | 4.6556 | 2.6207 | 2.5571 | 3.5345 | H2 | 1.0885 | 1.7610 | 1.7610 | 2.1587 | 2.4738 | 2.4738 | 3.9994 | 5.7332 | 3.6946 | 3.4837 | 4.3557 | H3 | 1.0893 | 1.7610 | 1.7647 | 2.1685 | 3.0645 | 2.5137 | 2.8952 | 4.5356 | 2.4041 | 2.8392 | 3.8519 | H4 | 1.0893 | 1.7610 | 1.7647 | 2.1685 | 2.5137 | 3.0645 | 2.8952 | 4.5356 | 2.4041 | 2.8392 | 3.8519 | C5 | 1.5230 | 2.1587 | 2.1685 | 2.1685 | 1.0938 | 1.0938 | 2.5117 | 4.1266 | 2.8114 | 1.5020 | 2.2154 | H6 | 2.1514 | 2.4738 | 3.0645 | 2.5137 | 1.0938 | 1.7412 | 3.2090 | 4.7060 | 3.5724 | 2.1165 | 2.5243 | H7 | 2.1514 | 2.4738 | 2.5137 | 3.0645 | 1.0938 | 1.7412 | 3.2090 | 4.7060 | 3.5724 | 2.1165 | 2.5243 | C8 | 2.9240 | 3.9994 | 2.8952 | 2.8952 | 2.5117 | 3.2090 | 3.2090 | 1.7339 | 1.0785 | 1.3353 | 2.0843 | Cl9 | 4.6556 | 5.7332 | 4.5356 | 4.5356 | 4.1266 | 4.7060 | 4.7060 | 1.7339 | 2.3741 | 2.7013 | 2.8385 | H10 | 2.6207 | 3.6946 | 2.4041 | 2.4041 | 2.8114 | 3.5724 | 3.5724 | 1.0785 | 2.3741 | 2.1358 | 3.0742 | C11 | 2.5571 | 3.4837 | 2.8392 | 2.8392 | 1.5020 | 2.1165 | 2.1165 | 1.3353 | 2.7013 | 2.1358 | 1.0843 | H12 | 3.5345 | 4.3557 | 3.8519 | 3.8519 | 2.2154 | 2.5243 | 2.5243 | 2.0843 | 2.8385 | 3.0742 | 1.0843 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C5 | H6 | 109.512 | C1 | C5 | H7 | 109.512 | |
| C1 | C5 | C11 | 115.412 | H2 | C1 | H3 | 107.928 | |
| H2 | C1 | H4 | 107.928 | H2 | C1 | C5 | 110.399 | |
| H3 | C1 | H4 | 108.193 | H3 | C1 | C5 | 111.134 | |
| H4 | C1 | C5 | 111.134 | C5 | C11 | C8 | 124.459 | |
| C5 | C11 | H12 | 116.954 | H6 | C5 | H7 | 105.490 | |
| H6 | C5 | C11 | 108.223 | H7 | C5 | C11 | 108.223 | |
| C8 | C11 | H12 | 118.587 | Cl9 | C8 | H10 | 113.092 | |
| Cl9 | C8 | C11 | 122.788 | H10 | C8 | C11 | 124.119 |
Electronic state