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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -537.916020 |
Energy at 298.15K | -537.919699 |
HF Energy | -537.506183 |
Nuclear repulsion energy | 94.652876 |
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' | 3275 | 3060 | 4.23 | |||
2 | A' | 3192 | 2982 | 15.92 | |||
3 | A' | 1560 | 1458 | 0.35 | |||
4 | A' | 1532 | 1431 | 2.21 | |||
5 | A' | 1339 | 1251 | 25.89 | |||
6 | A' | 1129 | 1055 | 7.62 | |||
7 | A' | 714 | 667 | 89.76 | |||
8 | A' | 622 | 581 | 8.94 | |||
9 | A' | 318 | 297 | 10.76 | |||
10 | A" | 3397 | 3174 | 4.90 | |||
11 | A" | 3266 | 3052 | 4.73 | |||
12 | A" | 1317 | 1231 | 0.03 | |||
13 | A" | 1119 | 1046 | 1.12 | |||
14 | A" | 805 | 752 | 1.36 | |||
15 | A" | 218 | 204 | 1.75 |
A | B | C |
---|---|---|
1.11300 | 0.19280 | 0.17563 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.471 | 0.810 | 0.000 |
C2 | 0.000 | 0.851 | 0.000 |
Cl3 | 0.709 | -0.821 | 0.000 |
H4 | -2.004 | 0.658 | 0.923 |
H5 | -2.004 | 0.658 | -0.923 |
H6 | 0.395 | 1.338 | -0.885 |
H7 | 0.395 | 1.338 | 0.885 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4720 | 2.7228 | 1.0768 | 1.0768 | 2.1322 | 2.1322 | C2 | 1.4720 | 1.8163 | 2.2151 | 2.2151 | 1.0847 | 1.0847 | Cl3 | 2.7228 | 1.8163 | 3.2250 | 3.2250 | 2.3546 | 2.3546 | H4 | 1.0768 | 2.2151 | 3.2250 | 1.8465 | 3.0806 | 2.4942 | H5 | 1.0768 | 2.2151 | 3.2250 | 1.8465 | 2.4942 | 3.0806 | H6 | 2.1322 | 1.0847 | 2.3546 | 3.0806 | 2.4942 | 1.7703 | H7 | 2.1322 | 1.0847 | 2.3546 | 2.4942 | 3.0806 | 1.7703 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 111.363 | C1 | C2 | H6 | 112.130 | |
C1 | C2 | H7 | 112.130 | C2 | C1 | H4 | 119.909 | |
C2 | C1 | H5 | 119.909 | Cl3 | C2 | H6 | 105.731 | |
Cl3 | C2 | H7 | 105.731 | H4 | C1 | H5 | 118.057 |