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 | -538.304706 |
Energy at 298.15K | -538.310130 |
HF Energy | -538.077868 |
Nuclear repulsion energy | 99.268380 |
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' | 3130 | 3021 | 40.16 | |||
2 | A' | 3107 | 2999 | 18.92 | |||
3 | A' | 3029 | 2924 | 23.98 | |||
4 | A' | 1539 | 1485 | 5.93 | |||
5 | A' | 1519 | 1466 | 0.97 | |||
6 | A' | 1467 | 1416 | 8.19 | |||
7 | A' | 1358 | 1310 | 39.58 | |||
8 | A' | 1103 | 1065 | 1.62 | |||
9 | A' | 999 | 965 | 17.72 | |||
10 | A' | 617 | 595 | 18.99 | |||
11 | A' | 323 | 311 | 3.22 | |||
12 | A" | 3196 | 3085 | 31.23 | |||
13 | A" | 3149 | 3040 | 15.06 | |||
14 | A" | 1523 | 1470 | 9.35 | |||
15 | A" | 1296 | 1251 | 1.33 | |||
16 | A" | 1087 | 1050 | 0.11 | |||
17 | A" | 813 | 785 | 5.21 | |||
18 | A" | 274 | 265 | 0.04 |
A | B | C |
---|---|---|
0.99142 | 0.16903 | 0.15294 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.536 | 0.716 | 0.000 |
C2 | 0.000 | 0.872 | 0.000 |
H3 | 2.007 | 1.717 | 0.000 |
H4 | 1.876 | 0.169 | 0.895 |
H5 | 1.876 | 0.169 | -0.895 |
Cl6 | -0.837 | -0.843 | 0.000 |
H7 | -0.372 | 1.375 | 0.903 |
H8 | -0.372 | 1.375 | -0.903 |
C1 | C2 | H3 | H4 | H5 | Cl6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5443 | 1.1063 | 1.1024 | 1.1024 | 2.8397 | 2.2121 | 2.2121 | C2 | 1.5443 | 2.1780 | 2.1945 | 2.1945 | 1.9082 | 1.0987 | 1.0987 | H3 | 1.1063 | 2.1780 | 1.7928 | 1.7928 | 3.8268 | 2.5679 | 2.5679 | H4 | 1.1024 | 2.1945 | 1.7928 | 1.7894 | 3.0312 | 2.5520 | 3.1214 | H5 | 1.1024 | 2.1945 | 1.7928 | 1.7894 | 3.0312 | 3.1214 | 2.5520 | Cl6 | 2.8397 | 1.9082 | 3.8268 | 3.0312 | 3.0312 | 2.4397 | 2.4397 | H7 | 2.2121 | 1.0987 | 2.5679 | 2.5520 | 3.1214 | 2.4397 | 1.8053 | H8 | 2.2121 | 1.0987 | 2.5679 | 3.1214 | 2.5520 | 2.4397 | 1.8053 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl6 | 110.229 | C1 | C2 | H7 | 112.547 | |
C1 | C2 | H8 | 112.547 | C2 | C1 | H3 | 109.400 | |
C2 | C1 | H4 | 110.912 | C2 | C1 | H5 | 110.912 | |
H3 | C1 | H4 | 108.523 | H3 | C1 | H5 | 108.523 | |
H4 | C1 | H5 | 108.504 | Cl6 | C2 | H7 | 105.263 | |
Cl6 | C2 | H8 | 105.263 | H7 | C2 | H8 | 110.489 |
Electronic state