Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -155.509140 |
Energy at 298.15K | -155.514114 |
HF Energy | -154.937108 |
Nuclear repulsion energy | 102.560450 |
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' | 3508 | 3333 | 54.64 | |||
2 | A' | 3175 | 3017 | 25.50 | |||
3 | A' | 3085 | 2932 | 19.12 | |||
4 | A' | 3083 | 2929 | 21.67 | |||
5 | A' | 2139 | 2033 | 0.46 | |||
6 | A' | 1525 | 1449 | 3.41 | |||
7 | A' | 1502 | 1427 | 2.64 | |||
8 | A' | 1428 | 1357 | 2.00 | |||
9 | A' | 1366 | 1298 | 8.57 | |||
10 | A' | 1108 | 1053 | 2.86 | |||
11 | A' | 1048 | 996 | 0.54 | |||
12 | A' | 863 | 820 | 0.08 | |||
13 | A' | 645 | 613 | 43.27 | |||
14 | A' | 507 | 482 | 3.70 | |||
15 | A' | 188 | 179 | 1.10 | |||
16 | A" | 3182 | 3024 | 23.64 | |||
17 | A" | 3130 | 2974 | 5.71 | |||
18 | A" | 1518 | 1442 | 6.52 | |||
19 | A" | 1306 | 1241 | ||||
20 | A" | 1124 | 1068 | 0.84 | |||
21 | A" | 799 | 759 | 0.37 | |||
22 | A" | 641 | 609 | 43.34 | |||
23 | A" | 349 | 332 | 3.96 | |||
24 | A" | 224 | 213 | 1.13 |
A | B | C |
---|---|---|
0.89944 | 0.15113 | 0.13594 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.659 | -1.868 | 0.000 |
C2 | 0.000 | -0.843 | 0.000 |
C3 | 0.756 | 0.412 | 0.000 |
C4 | -0.164 | 1.642 | 0.000 |
H5 | -1.227 | -2.768 | 0.000 |
H6 | 1.408 | 0.436 | 0.880 |
H7 | 1.408 | 0.436 | -0.880 |
H8 | 0.426 | 2.562 | 0.000 |
H9 | -0.805 | 1.638 | -0.885 |
H10 | -0.805 | 1.638 | 0.885 |
C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2186 | 2.6837 | 3.5443 | 1.0642 | 3.2179 | 3.2179 | 4.5611 | 3.6184 | 3.6184 | C2 | 1.2186 | 1.4654 | 2.4901 | 2.2828 | 2.0957 | 2.0957 | 3.4318 | 2.7540 | 2.7540 | C3 | 2.6837 | 1.4654 | 1.5351 | 3.7479 | 1.0955 | 1.0955 | 2.1747 | 2.1723 | 2.1723 | C4 | 3.5443 | 2.4901 | 1.5351 | 4.5358 | 2.1679 | 2.1679 | 1.0936 | 1.0926 | 1.0926 | H5 | 1.0642 | 2.2828 | 3.7479 | 4.5358 | 4.2406 | 4.2406 | 5.5806 | 4.5132 | 4.5132 | H6 | 3.2179 | 2.0957 | 1.0955 | 2.1679 | 4.2406 | 1.7592 | 2.5019 | 3.0750 | 2.5184 | H7 | 3.2179 | 2.0957 | 1.0955 | 2.1679 | 4.2406 | 1.7592 | 2.5019 | 2.5184 | 3.0750 | H8 | 4.5611 | 3.4318 | 2.1747 | 1.0936 | 5.5806 | 2.5019 | 2.5019 | 1.7759 | 1.7759 | H9 | 3.6184 | 2.7540 | 2.1723 | 1.0926 | 4.5132 | 3.0750 | 2.5184 | 1.7759 | 1.7698 | H10 | 3.6184 | 2.7540 | 2.1723 | 1.0926 | 4.5132 | 2.5184 | 3.0750 | 1.7759 | 1.7698 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 178.284 | C2 | C1 | H5 | 179.505 | |
C2 | C3 | C4 | 112.155 | C2 | C3 | H6 | 108.985 | |
C2 | C3 | H7 | 108.985 | C3 | C4 | H8 | 110.522 | |
C3 | C4 | H9 | 110.393 | C3 | C4 | H10 | 110.393 | |
C4 | C3 | H6 | 109.872 | C4 | C3 | H7 | 109.872 | |
H6 | C3 | H7 | 106.820 | H8 | C4 | H9 | 108.646 | |
H8 | C4 | H10 | 108.646 | H9 | C4 | H10 | 108.174 |