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 | -1034.436374 |
Energy at 298.15K | -1034.437253 |
HF Energy | -1033.703571 |
Nuclear repulsion energy | 213.896831 |
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' | 3108 | 2995 | 8.08 | |||
2 | A' | 2336 | 2251 | 62.05 | |||
3 | A' | 1468 | 1414 | 1.25 | |||
4 | A' | 1298 | 1250 | 53.26 | |||
5 | A' | 1120 | 1079 | 0.26 | |||
6 | A' | 729 | 702 | 58.94 | |||
7 | A' | 623 | 600 | 18.00 | |||
8 | A' | 374 | 360 | 0.30 | |||
9 | A' | 260 | 250 | 0.80 | |||
10 | A' | 82 | 79 | 1.22 | |||
11 | A" | 3169 | 3053 | 0.11 | |||
12 | A" | 1196 | 1152 | 0.39 | |||
13 | A" | 918 | 884 | 0.02 | |||
14 | A" | 266 | 256 | 0.06 | |||
15 | A" | 165 | 159 | 6.33 |
A | B | C |
---|---|---|
0.55398 | 0.03092 | 0.02945 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.188 | 0.212 | 0.000 |
C2 | 0.000 | 0.492 | 0.000 |
C3 | -1.412 | 0.902 | 0.000 |
Cl4 | 2.799 | -0.211 | 0.000 |
Cl5 | -2.526 | -0.531 | 0.000 |
H6 | -1.651 | 1.486 | 0.899 |
H7 | -1.651 | 1.486 | -0.899 |
C1 | C2 | C3 | Cl4 | Cl5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2206 | 2.6898 | 1.6660 | 3.7878 | 3.2387 | 3.2387 | C2 | 1.2206 | 1.4701 | 2.8864 | 2.7255 | 2.1262 | 2.1262 | C3 | 2.6898 | 1.4701 | 4.3559 | 1.8155 | 1.0983 | 1.0983 | Cl4 | 1.6660 | 2.8864 | 4.3559 | 5.3351 | 4.8468 | 4.8468 | Cl5 | 3.7878 | 2.7255 | 1.8155 | 5.3351 | 2.3757 | 2.3757 | H6 | 3.2387 | 2.1262 | 1.0983 | 4.8468 | 2.3757 | 1.7982 | H7 | 3.2387 | 2.1262 | 1.0983 | 4.8468 | 2.3757 | 1.7982 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 177.074 | C2 | C1 | Cl4 | 178.547 | |
C2 | C3 | Cl5 | 111.672 | C2 | C3 | H6 | 110.917 | |
C2 | C3 | H7 | 110.917 | Cl5 | C3 | H6 | 106.636 | |
Cl5 | C3 | H7 | 106.636 | H6 | C3 | H7 | 109.887 |