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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 | -194.340721 |
| Energy at 298.15K | -194.349554 |
| HF Energy | -193.912834 |
| Nuclear repulsion energy | 167.607611 |
| 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' | 3220 | 3101 | 35.21 | |||
| 2 | A' | 3122 | 3007 | 70.43 | |||
| 3 | A' | 3081 | 2967 | 39.75 | |||
| 4 | A' | 3055 | 2943 | 47.66 | |||
| 5 | A' | 3028 | 2916 | 7.55 | |||
| 6 | A' | 1624 | 1564 | 2.05 | |||
| 7 | A' | 1543 | 1486 | 3.10 | |||
| 8 | A' | 1521 | 1465 | 0.63 | |||
| 9 | A' | 1357 | 1307 | 2.73 | |||
| 10 | A' | 1247 | 1201 | 1.38 | |||
| 11 | A' | 1147 | 1104 | 0.14 | |||
| 12 | A' | 1106 | 1065 | 8.02 | |||
| 13 | A' | 974 | 938 | 2.62 | |||
| 14 | A' | 886 | 854 | 0.91 | |||
| 15 | A' | 824 | 794 | 0.34 | |||
| 16 | A' | 705 | 679 | 35.93 | |||
| 17 | A' | 650 | 626 | 32.12 | |||
| 18 | A' | 88 | 85 | 0.27 | |||
| 19 | A" | 3180 | 3063 | 9.76 | |||
| 20 | A" | 3082 | 2969 | 5.71 | |||
| 21 | A" | 3029 | 2917 | 90.78 | |||
| 22 | A" | 1530 | 1474 | 4.47 | |||
| 23 | A" | 1388 | 1337 | 3.11 | |||
| 24 | A" | 1350 | 1300 | 0.69 | |||
| 25 | A" | 1324 | 1275 | 0.94 | |||
| 26 | A" | 1251 | 1205 | 0.00 | |||
| 27 | A" | 1171 | 1128 | 0.24 | |||
| 28 | A" | 1053 | 1014 | 0.83 | |||
| 29 | A" | 956 | 921 | 0.76 | |||
| 30 | A" | 921 | 887 | 2.70 | |||
| 31 | A" | 905 | 872 | 8.47 | |||
| 32 | A" | 779 | 750 | 0.81 | |||
| 33 | A" | 383 | 369 | 0.02 |
| A | B | C |
|---|---|---|
| 0.23381 | 0.23055 | 0.12489 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.170 | -1.252 | 0.000 |
| C2 | -0.044 | -0.326 | 1.270 |
| C3 | -0.044 | -0.326 | -1.270 |
| C4 | -0.044 | 1.101 | 0.685 |
| C5 | -0.044 | 1.101 | -0.685 |
| H6 | 1.198 | -1.659 | 0.000 |
| H7 | -0.534 | -2.104 | 0.000 |
| H8 | -1.007 | -0.542 | 1.775 |
| H9 | -1.007 | -0.542 | -1.775 |
| H10 | -0.065 | 1.997 | 1.312 |
| H11 | -0.065 | 1.997 | -1.312 |
| H12 | 0.762 | -0.464 | -2.016 |
| H13 | 0.762 | -0.464 | 2.016 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5869 | 1.5869 | 2.4600 | 2.4600 | 1.1055 | 1.1048 | 2.2452 | 2.2452 | 3.5123 | 3.5123 | 2.2439 | 2.2439 | C2 | 1.5869 | 2.5409 | 1.5424 | 2.4202 | 2.2216 | 2.2391 | 1.1081 | 3.2015 | 2.3235 | 3.4739 | 3.3866 | 1.1065 | C3 | 1.5869 | 2.5409 | 2.4202 | 1.5424 | 2.2216 | 2.2391 | 3.2015 | 1.1081 | 3.4739 | 2.3235 | 1.1065 | 3.3866 | C4 | 2.4600 | 1.5424 | 2.4202 | 1.3691 | 3.1033 | 3.3130 | 2.1945 | 3.1107 | 1.0945 | 2.1890 | 3.2235 | 2.2070 | C5 | 2.4600 | 2.4202 | 1.5424 | 1.3691 | 3.1033 | 3.3130 | 3.1107 | 2.1945 | 2.1890 | 1.0945 | 2.2070 | 3.2235 | H6 | 1.1055 | 2.2216 | 2.2216 | 3.1033 | 3.1033 | 1.7882 | 3.0431 | 3.0431 | 4.0850 | 4.0850 | 2.3840 | 2.3840 | H7 | 1.1048 | 2.2391 | 2.2391 | 3.3130 | 3.3130 | 1.7882 | 2.4109 | 2.4109 | 4.3310 | 4.3310 | 2.9036 | 2.9036 | H8 | 2.2452 | 1.1081 | 3.2015 | 2.1945 | 3.1107 | 3.0431 | 2.4109 | 3.5505 | 2.7477 | 4.1072 | 4.1841 | 1.7864 | H9 | 2.2452 | 3.2015 | 1.1081 | 3.1107 | 2.1945 | 3.0431 | 2.4109 | 3.5505 | 4.1072 | 2.7477 | 1.7864 | 4.1841 | H10 | 3.5123 | 2.3235 | 3.4739 | 1.0945 | 2.1890 | 4.0850 | 4.3310 | 2.7477 | 4.1072 | 2.6248 | 4.2212 | 2.6899 | H11 | 3.5123 | 3.4739 | 2.3235 | 2.1890 | 1.0945 | 4.0850 | 4.3310 | 4.1072 | 2.7477 | 2.6248 | 2.6899 | 4.2212 | H12 | 2.2439 | 3.3866 | 1.1065 | 3.2235 | 2.2070 | 2.3840 | 2.9036 | 4.1841 | 1.7864 | 4.2212 | 2.6899 | 4.0319 | H13 | 2.2439 | 1.1065 | 3.3866 | 2.2070 | 3.2235 | 2.3840 | 2.9036 | 1.7864 | 4.1841 | 2.6899 | 4.2212 | 4.0319 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 103.642 | C1 | C2 | H8 | 111.602 | |
| C1 | C2 | H13 | 111.595 | C1 | C3 | C5 | 103.642 | |
| C1 | C3 | H9 | 111.602 | C1 | C3 | H12 | 111.595 | |
| C2 | C1 | C3 | 106.373 | C2 | C1 | H6 | 109.916 | |
| C2 | C1 | H7 | 111.318 | C2 | C4 | C5 | 112.327 | |
| C2 | C4 | H10 | 122.655 | C3 | C1 | H6 | 109.916 | |
| C3 | C1 | H7 | 111.318 | C3 | C5 | C4 | 112.327 | |
| C3 | C5 | H11 | 122.655 | C4 | C2 | H8 | 110.716 | |
| C4 | C2 | H13 | 111.799 | C4 | C5 | H11 | 125.004 | |
| C5 | C3 | H9 | 110.716 | C5 | C3 | H12 | 111.799 | |
| C5 | C4 | H10 | 125.004 | H6 | C1 | H7 | 108.002 | |
| H8 | C2 | H13 | 107.536 | H9 | C3 | H12 | 107.536 |
Electronic state