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 | -688.411964 |
Energy at 298.15K | -688.415653 |
HF Energy | -687.530576 |
Nuclear repulsion energy | 265.049905 |
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' | 3375 | 3170 | 0.13 | |||
2 | A' | 3355 | 3151 | 0.81 | |||
3 | A' | 3337 | 3134 | 1.23 | |||
4 | A' | 1613 | 1515 | 11.39 | |||
5 | A' | 1528 | 1435 | 63.39 | |||
6 | A' | 1437 | 1350 | 9.98 | |||
7 | A' | 1282 | 1204 | 41.44 | |||
8 | A' | 1244 | 1169 | 52.93 | |||
9 | A' | 1172 | 1101 | 5.23 | |||
10 | A' | 1112 | 1044 | 9.53 | |||
11 | A' | 1055 | 990 | 24.85 | |||
12 | A' | 935 | 878 | 25.83 | |||
13 | A' | 894 | 840 | 2.76 | |||
14 | A' | 506 | 475 | 3.50 | |||
15 | A' | 321 | 301 | 0.73 | |||
16 | A" | 797 | 748 | 10.28 | |||
17 | A" | 756 | 710 | 33.78 | |||
18 | A" | 706 | 663 | 58.04 | |||
19 | A" | 600 | 564 | 9.57 | |||
20 | A" | 545 | 512 | 0.24 | |||
21 | A" | 211 | 198 | 2.15 |
A | B | C |
---|---|---|
0.30693 | 0.07152 | 0.05800 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.274 | 0.000 |
C2 | 1.313 | -0.108 | 0.000 |
C3 | 1.295 | -1.535 | 0.000 |
C4 | -0.018 | -1.912 | 0.000 |
O5 | -0.829 | -0.803 | 0.000 |
Cl6 | -0.746 | 1.801 | 0.000 |
H7 | 2.163 | 0.551 | 0.000 |
H8 | 2.144 | -2.197 | 0.000 |
H9 | -0.530 | -2.856 | 0.000 |
C1 | C2 | C3 | C4 | O5 | Cl6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3670 | 2.2246 | 2.1854 | 1.3590 | 1.6999 | 2.1807 | 3.2711 | 3.1744 | C2 | 1.3670 | 1.4275 | 2.2419 | 2.2519 | 2.8075 | 1.0754 | 2.2484 | 3.3091 | C3 | 2.2246 | 1.4275 | 1.3664 | 2.2468 | 3.9110 | 2.2592 | 1.0763 | 2.2532 | C4 | 2.1854 | 2.2419 | 1.3664 | 1.3734 | 3.7834 | 3.2896 | 2.1811 | 1.0743 | O5 | 1.3590 | 2.2519 | 2.2468 | 1.3734 | 2.6055 | 3.2842 | 3.2836 | 2.0748 | Cl6 | 1.6999 | 2.8075 | 3.9110 | 3.7834 | 2.6055 | 3.1664 | 4.9331 | 4.6623 | H7 | 2.1807 | 1.0754 | 2.2592 | 3.2896 | 3.2842 | 3.1664 | 2.7476 | 4.3428 | H8 | 3.2711 | 2.2484 | 1.0763 | 2.1811 | 3.2836 | 4.9331 | 2.7476 | 2.7542 | H9 | 3.1744 | 3.3091 | 2.2532 | 1.0743 | 2.0748 | 4.6623 | 4.3428 | 2.7542 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 105.490 | C1 | C2 | H7 | 126.050 | |
C1 | O5 | C4 | 106.222 | C2 | C1 | O5 | 111.400 | |
C2 | C1 | Cl6 | 132.228 | C2 | C3 | C4 | 106.706 | |
C2 | C3 | H8 | 127.231 | C3 | C2 | H7 | 128.460 | |
C3 | C4 | O5 | 110.182 | C3 | C4 | H9 | 134.445 | |
C4 | C3 | H8 | 126.063 | O5 | C1 | Cl6 | 116.372 | |
O5 | C4 | H9 | 115.373 |