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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 | -194.670514 |
| Energy at 298.15K | -194.679523 |
| HF Energy | -193.975813 |
| Nuclear repulsion energy | 170.995301 |
| 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' | 3230 | 3076 | 24.87 | |||
| 2 | A' | 3131 | 2981 | 45.73 | |||
| 3 | A' | 3099 | 2951 | 42.90 | |||
| 4 | A' | 3076 | 2929 | 15.58 | |||
| 5 | A' | 3046 | 2900 | 26.54 | |||
| 6 | A' | 1713 | 1631 | 0.79 | |||
| 7 | A' | 1564 | 1489 | 0.70 | |||
| 8 | A' | 1538 | 1464 | 1.46 | |||
| 9 | A' | 1377 | 1311 | 0.41 | |||
| 10 | A' | 1267 | 1207 | 1.22 | |||
| 11 | A' | 1157 | 1102 | 0.08 | |||
| 12 | A' | 1103 | 1050 | 5.91 | |||
| 13 | A' | 1002 | 954 | 1.13 | |||
| 14 | A' | 936 | 891 | 0.42 | |||
| 15 | A' | 853 | 812 | 0.41 | |||
| 16 | A' | 725 | 690 | 30.22 | |||
| 17 | A' | 614 | 584 | 10.02 | |||
| 18 | A' | 167 | 159 | 0.13 | |||
| 19 | A" | 3205 | 3053 | 7.71 | |||
| 20 | A" | 3096 | 2948 | 25.55 | |||
| 21 | A" | 3046 | 2901 | 51.97 | |||
| 22 | A" | 1547 | 1473 | 0.55 | |||
| 23 | A" | 1418 | 1350 | 1.47 | |||
| 24 | A" | 1368 | 1303 | 0.92 | |||
| 25 | A" | 1342 | 1278 | 1.24 | |||
| 26 | A" | 1259 | 1199 | 0.00 | |||
| 27 | A" | 1180 | 1124 | 1.42 | |||
| 28 | A" | 1074 | 1023 | 1.02 | |||
| 29 | A" | 958 | 912 | 0.21 | |||
| 30 | A" | 944 | 899 | 5.84 | |||
| 31 | A" | 920 | 876 | 1.08 | |||
| 32 | A" | 788 | 750 | 0.15 | |||
| 33 | A" | 391 | 372 | 0.05 |
| A | B | C |
|---|---|---|
| 0.24325 | 0.24071 | 0.13168 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.301 | -1.191 | 0.000 |
| C2 | -0.078 | -0.333 | 1.231 |
| C3 | -0.078 | -0.333 | -1.231 |
| C4 | -0.078 | 1.073 | 0.670 |
| C5 | -0.078 | 1.073 | -0.670 |
| H6 | 1.387 | -1.358 | 0.000 |
| H7 | -0.182 | -2.175 | 0.000 |
| H8 | -1.077 | -0.594 | 1.616 |
| H9 | -1.077 | -0.594 | -1.616 |
| H10 | -0.119 | 1.961 | 1.298 |
| H11 | -0.119 | 1.961 | -1.298 |
| H12 | 0.624 | -0.465 | -2.065 |
| H13 | 0.624 | -0.465 | 2.065 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5471 | 1.5471 | 2.3911 | 2.3911 | 1.0980 | 1.0967 | 2.2060 | 2.2060 | 3.4348 | 3.4348 | 2.2125 | 2.2125 | C2 | 1.5471 | 2.4612 | 1.5139 | 2.3644 | 2.1700 | 2.2175 | 1.1017 | 3.0276 | 2.2961 | 3.4149 | 3.3721 | 1.0985 | C3 | 1.5471 | 2.4612 | 2.3644 | 1.5139 | 2.1700 | 2.2175 | 3.0276 | 1.1017 | 3.4149 | 2.2961 | 1.0985 | 3.3721 | C4 | 2.3911 | 1.5139 | 2.3644 | 1.3402 | 2.9160 | 3.3181 | 2.1609 | 2.9999 | 1.0887 | 2.1597 | 3.2153 | 2.1917 | C5 | 2.3911 | 2.3644 | 1.5139 | 1.3402 | 2.9160 | 3.3181 | 2.9999 | 2.1609 | 2.1597 | 1.0887 | 2.1917 | 3.2153 | H6 | 1.0980 | 2.1700 | 2.1700 | 2.9160 | 2.9160 | 1.7688 | 3.0436 | 3.0436 | 3.8690 | 3.8690 | 2.3753 | 2.3753 | H7 | 1.0967 | 2.2175 | 2.2175 | 3.3181 | 3.3181 | 1.7688 | 2.4315 | 2.4315 | 4.3358 | 4.3358 | 2.7999 | 2.7999 | H8 | 2.2060 | 1.1017 | 3.0276 | 2.1609 | 2.9999 | 3.0436 | 2.4315 | 3.2312 | 2.7471 | 3.9918 | 4.0567 | 1.7644 | H9 | 2.2060 | 3.0276 | 1.1017 | 2.9999 | 2.1609 | 3.0436 | 2.4315 | 3.2312 | 3.9918 | 2.7471 | 1.7644 | 4.0567 | H10 | 3.4348 | 2.2961 | 3.4149 | 1.0887 | 2.1597 | 3.8690 | 4.3358 | 2.7471 | 3.9918 | 2.5960 | 4.2128 | 2.6509 | H11 | 3.4348 | 3.4149 | 2.2961 | 2.1597 | 1.0887 | 3.8690 | 4.3358 | 3.9918 | 2.7471 | 2.5960 | 2.6509 | 4.2128 | H12 | 2.2125 | 3.3721 | 1.0985 | 3.2153 | 2.1917 | 2.3753 | 2.7999 | 4.0567 | 1.7644 | 4.2128 | 2.6509 | 4.1298 | H13 | 2.2125 | 1.0985 | 3.3721 | 2.1917 | 3.2153 | 2.3753 | 2.7999 | 1.7644 | 4.0567 | 2.6509 | 4.2128 | 4.1298 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 102.727 | C1 | C2 | H8 | 111.677 | |
| C1 | C2 | H13 | 112.393 | C1 | C3 | C5 | 102.727 | |
| C1 | C3 | H9 | 111.677 | C1 | C3 | H12 | 112.393 | |
| C2 | C1 | C3 | 105.390 | C2 | C1 | H6 | 109.070 | |
| C2 | C1 | H7 | 112.912 | C2 | C4 | C5 | 111.732 | |
| C2 | C4 | H10 | 122.991 | C3 | C1 | H6 | 109.070 | |
| C3 | C1 | H7 | 112.912 | C3 | C5 | C4 | 111.732 | |
| C3 | C5 | H11 | 122.991 | C4 | C2 | H8 | 110.415 | |
| C4 | C2 | H13 | 113.103 | C4 | C5 | H11 | 125.222 | |
| C5 | C3 | H9 | 110.415 | C5 | C3 | H12 | 113.103 | |
| C5 | C4 | H10 | 125.222 | H6 | C1 | H7 | 107.409 | |
| H8 | C2 | H13 | 106.626 | H9 | C3 | H12 | 106.626 |
Electronic state