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 | -636.727960 |
Energy at 298.15K | -636.730217 |
HF Energy | -635.888677 |
Nuclear repulsion energy | 148.860840 |
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' | 3296 | 3208 | ||||
2 | A' | 3186 | 3101 | ||||
3 | A' | 1683 | 1638 | ||||
4 | A' | 1399 | 1362 | ||||
5 | A' | 1189 | 1157 | ||||
6 | A' | 951 | 925 | ||||
7 | A' | 696 | 677 | ||||
8 | A' | 428 | 417 | ||||
9 | A' | 364 | 354 | ||||
10 | A" | 832 | 809 | ||||
11 | A" | 716 | 697 | ||||
12 | A" | 517 | 503 |
A | B | C |
---|---|---|
0.35347 | 0.16833 | 0.11403 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.451 | 0.000 |
C2 | -1.003 | 1.326 | 0.000 |
F3 | 1.284 | 0.830 | 0.000 |
Cl4 | -0.161 | -1.264 | 0.000 |
H5 | -0.782 | 2.384 | 0.000 |
H6 | -2.022 | 0.974 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3304 | 1.3390 | 1.7227 | 2.0847 | 2.0887 | C2 | 1.3304 | 2.3402 | 2.7228 | 1.0808 | 1.0784 | F3 | 1.3390 | 2.3402 | 2.5443 | 2.5855 | 3.3097 | Cl4 | 1.7227 | 2.7228 | 2.5443 | 3.7000 | 2.9107 | H5 | 2.0847 | 1.0808 | 2.5855 | 3.7000 | 1.8773 | H6 | 2.0887 | 1.0784 | 3.3097 | 2.9107 | 1.8773 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.315 | C1 | C2 | H6 | 119.894 | |
C2 | C1 | F3 | 122.487 | C2 | C1 | Cl4 | 125.721 | |
F3 | C1 | Cl4 | 111.792 | H5 | C2 | H6 | 120.792 |