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 | -637.213956 |
Energy at 298.15K | |
HF Energy | -636.979515 |
Nuclear repulsion energy | 149.027204 |
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' | 3315 | 3315 | 0.16 | |||
2 | A' | 3207 | 3207 | 4.04 | |||
3 | A' | 1719 | 1719 | 159.29 | |||
4 | A' | 1419 | 1419 | 3.66 | |||
5 | A' | 1204 | 1204 | 208.29 | |||
6 | A' | 965 | 965 | 41.35 | |||
7 | A' | 697 | 697 | 51.28 | |||
8 | A' | 436 | 436 | 1.29 | |||
9 | A' | 377 | 377 | 0.04 | |||
10 | A" | 856 | 856 | 66.00 | |||
11 | A" | 730 | 730 | 0.31 | |||
12 | A" | 531 | 531 | 0.70 |
A | B | C |
---|---|---|
0.35526 | 0.16834 | 0.11422 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.457 | 0.000 |
C2 | -1.012 | 1.310 | 0.000 |
F3 | 1.274 | 0.843 | 0.000 |
Cl4 | -0.151 | -1.266 | 0.000 |
H5 | -0.805 | 2.370 | 0.000 |
H6 | -2.030 | 0.958 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3231 | 1.3313 | 1.7298 | 2.0753 | 2.0907 | C2 | 1.3231 | 2.3331 | 2.7160 | 1.0803 | 1.0775 | F3 | 1.3313 | 2.3331 | 2.5452 | 2.5796 | 3.3062 | Cl4 | 1.7298 | 2.7160 | 2.5452 | 3.6945 | 2.9114 | H5 | 2.0753 | 1.0803 | 2.5796 | 3.6945 | 1.8698 | H6 | 2.0907 | 1.0775 | 3.3062 | 2.9114 | 1.8698 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.080 | C1 | C2 | H6 | 120.794 | |
C2 | C1 | F3 | 123.033 | C2 | C1 | Cl4 | 125.128 | |
F3 | C1 | Cl4 | 111.839 | H5 | C2 | H6 | 120.126 |