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 | -688.394936 |
Energy at 298.15K | -688.398689 |
HF Energy | -687.523983 |
Nuclear repulsion energy | 265.253642 |
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' | 3380 | 3158 | 0.01 | |||
2 | A' | 3363 | 3143 | 0.50 | |||
3 | A' | 3346 | 3126 | 1.21 | |||
4 | A' | 1628 | 1521 | 11.87 | |||
5 | A' | 1540 | 1439 | 53.56 | |||
6 | A' | 1449 | 1354 | 10.97 | |||
7 | A' | 1292 | 1207 | 46.04 | |||
8 | A' | 1253 | 1171 | 42.18 | |||
9 | A' | 1184 | 1106 | 4.92 | |||
10 | A' | 1120 | 1047 | 10.31 | |||
11 | A' | 1062 | 992 | 20.29 | |||
12 | A' | 939 | 878 | 27.99 | |||
13 | A' | 896 | 837 | 2.11 | |||
14 | A' | 506 | 473 | 3.19 | |||
15 | A' | 320 | 299 | 0.39 | |||
16 | A" | 814 | 761 | 4.25 | |||
17 | A" | 778 | 727 | 28.77 | |||
18 | A" | 717 | 670 | 37.86 | |||
19 | A" | 622 | 581 | 10.25 | |||
20 | A" | 570 | 533 | 0.00 | |||
21 | A" | 222 | 207 | 1.39 |
A | B | C |
---|---|---|
0.30758 | 0.07158 | 0.05807 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.270 | 0.000 |
C2 | 1.310 | -0.112 | 0.000 |
C3 | 1.289 | -1.538 | 0.000 |
C4 | -0.023 | -1.909 | 0.000 |
O5 | -0.832 | -0.802 | 0.000 |
Cl6 | -0.739 | 1.804 | 0.000 |
H7 | 2.162 | 0.543 | 0.000 |
H8 | 2.136 | -2.200 | 0.000 |
H9 | -0.535 | -2.853 | 0.000 |
C1 | C2 | C3 | C4 | O5 | Cl6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3649 | 2.2205 | 2.1793 | 1.3573 | 1.7022 | 2.1790 | 3.2661 | 3.1685 | C2 | 1.3649 | 1.4255 | 2.2372 | 2.2502 | 2.8055 | 1.0746 | 2.2454 | 3.3037 | C3 | 2.2205 | 1.4255 | 1.3638 | 2.2448 | 3.9088 | 2.2561 | 1.0755 | 2.2489 | C4 | 2.1793 | 2.2372 | 1.3638 | 1.3706 | 3.7810 | 3.2840 | 2.1790 | 1.0738 | O5 | 1.3573 | 2.2502 | 2.2448 | 1.3706 | 2.6076 | 3.2819 | 3.2808 | 2.0717 | Cl6 | 1.7022 | 2.8055 | 3.9088 | 3.7810 | 2.6076 | 3.1632 | 4.9295 | 4.6608 | H7 | 2.1790 | 1.0746 | 2.2561 | 3.2840 | 3.2819 | 3.1632 | 2.7431 | 4.3363 | H8 | 3.2661 | 2.2454 | 1.0755 | 2.1790 | 3.2808 | 4.9295 | 2.7431 | 2.7501 | H9 | 3.1685 | 3.3037 | 2.2489 | 1.0738 | 2.0717 | 4.6608 | 4.3363 | 2.7501 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 105.441 | C1 | C2 | H7 | 126.150 | |
C1 | O5 | C4 | 106.051 | C2 | C1 | O5 | 111.508 | |
C2 | C1 | Cl6 | 132.020 | C2 | C3 | C4 | 106.636 | |
C2 | C3 | H8 | 127.186 | C3 | C2 | H7 | 128.409 | |
C3 | C4 | O5 | 110.364 | C3 | C4 | H9 | 134.280 | |
C4 | C3 | H8 | 126.178 | O5 | C1 | Cl6 | 116.472 | |
O5 | C4 | H9 | 115.356 |