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 | -1906.032095 |
Energy at 298.15K | |
HF Energy | -1905.618078 |
Nuclear repulsion energy | 511.821576 |
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' | 3140 | 3053 | 1.46 | |||
2 | A' | 1530 | 1488 | 9.86 | |||
3 | A' | 1337 | 1300 | 5.47 | |||
4 | A' | 1087 | 1057 | 8.68 | |||
5 | A' | 780 | 759 | 43.81 | |||
6 | A' | 691 | 672 | 66.77 | |||
7 | A' | 503 | 489 | 18.37 | |||
8 | A' | 344 | 335 | 0.97 | |||
9 | A' | 283 | 276 | 1.63 | |||
10 | A' | 222 | 216 | 0.24 | |||
11 | A' | 146 | 141 | 0.83 | |||
12 | A" | 3212 | 3123 | 1.33 | |||
13 | A" | 1276 | 1241 | 13.67 | |||
14 | A" | 964 | 937 | 40.21 | |||
15 | A" | 691 | 672 | 67.79 | |||
16 | A" | 324 | 315 | 0.61 | |||
17 | A" | 227 | 221 | 1.53 | |||
18 | A" | 104 | 101 | 1.93 |
A | B | C |
---|---|---|
0.05706 | 0.03388 | 0.03171 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.239 | 0.302 | 0.000 |
C2 | -1.275 | 0.394 | 0.000 |
Cl3 | -2.094 | -1.310 | 0.000 |
Cl4 | 0.883 | 2.076 | 0.000 |
Cl5 | 0.883 | -0.559 | 1.527 |
Cl6 | 0.883 | -0.559 | -1.527 |
H7 | -1.620 | 0.900 | 0.903 |
H8 | -1.620 | 0.900 | -0.903 |
C1 | C2 | Cl3 | Cl4 | Cl5 | Cl6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5169 | 2.8361 | 1.8867 | 1.8673 | 1.8673 | 2.1517 | 2.1517 | C2 | 1.5169 | 1.8910 | 2.7356 | 2.8100 | 2.8100 | 1.0909 | 1.0909 | Cl3 | 2.8361 | 1.8910 | 4.5085 | 3.4293 | 3.4293 | 2.4338 | 2.4338 | Cl4 | 1.8867 | 2.7356 | 4.5085 | 3.0448 | 3.0448 | 2.9092 | 2.9092 | Cl5 | 1.8673 | 2.8100 | 3.4293 | 3.0448 | 3.0538 | 2.9637 | 3.7812 | Cl6 | 1.8673 | 2.8100 | 3.4293 | 3.0448 | 3.0538 | 3.7812 | 2.9637 | H7 | 2.1517 | 1.0909 | 2.4338 | 2.9092 | 2.9637 | 3.7812 | 1.8056 | H8 | 2.1517 | 1.0909 | 2.4338 | 2.9092 | 3.7812 | 2.9637 | 1.8056 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 112.194 | C1 | C2 | H7 | 110.129 | |
C1 | C2 | H8 | 110.129 | C2 | C1 | Cl4 | 106.471 | |
C2 | C1 | Cl5 | 111.849 | C2 | C1 | Cl6 | 111.849 | |
Cl3 | C2 | H7 | 106.297 | Cl3 | C2 | H8 | 106.297 | |
Cl4 | C1 | Cl5 | 108.398 | Cl4 | C1 | Cl6 | 108.398 | |
Cl5 | C1 | Cl6 | 109.710 | H7 | C2 | H8 | 111.704 |