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 | -538.029656 |
Energy at 298.15K | -538.033288 |
HF Energy | -537.514679 |
Nuclear repulsion energy | 94.375888 |
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' | 3223 | 3053 | 2.25 | |||
2 | A' | 3158 | 2991 | 10.71 | |||
3 | A' | 1529 | 1449 | 0.89 | |||
4 | A' | 1492 | 1413 | 1.90 | |||
5 | A' | 1298 | 1230 | 20.60 | |||
6 | A' | 1104 | 1046 | 7.72 | |||
7 | A' | 699 | 663 | 86.05 | |||
8 | A' | 608 | 575 | 9.01 | |||
9 | A' | 313 | 296 | 10.31 | |||
10 | A" | 3338 | 3162 | 2.25 | |||
11 | A" | 3224 | 3053 | 1.96 | |||
12 | A" | 1288 | 1220 | 0.15 | |||
13 | A" | 1090 | 1033 | 0.85 | |||
14 | A" | 789 | 747 | 1.19 | |||
15 | A" | 208 | 197 | 1.50 |
A | B | C |
---|---|---|
1.09532 | 0.19246 | 0.17501 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.477 | 0.802 | 0.000 |
C2 | 0.000 | 0.859 | 0.000 |
Cl3 | 0.711 | -0.821 | 0.000 |
H4 | -2.010 | 0.654 | 0.928 |
H5 | -2.010 | 0.654 | -0.928 |
H6 | 0.400 | 1.341 | -0.889 |
H7 | 0.400 | 1.341 | 0.889 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4777 | 2.7237 | 1.0808 | 1.0808 | 2.1455 | 2.1455 | C2 | 1.4777 | 1.8240 | 2.2238 | 2.2238 | 1.0876 | 1.0876 | Cl3 | 2.7237 | 1.8240 | 3.2313 | 3.2313 | 2.3580 | 2.3580 | H4 | 1.0808 | 2.2238 | 3.2313 | 1.8562 | 3.0959 | 2.5069 | H5 | 1.0808 | 2.2238 | 3.2313 | 1.8562 | 2.5069 | 3.0959 | H6 | 2.1455 | 1.0876 | 2.3580 | 3.0959 | 2.5069 | 1.7779 | H7 | 2.1455 | 1.0876 | 2.3580 | 2.5069 | 3.0959 | 1.7779 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 110.728 | C1 | C2 | H6 | 112.629 | |
C1 | C2 | H7 | 112.629 | C2 | C1 | H4 | 119.920 | |
C2 | C1 | H5 | 119.920 | Cl3 | C2 | H6 | 105.357 | |
Cl3 | C2 | H7 | 105.357 | H4 | C1 | H5 | 118.337 |