Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -637.278089 |
Energy at 298.15K | -637.280187 |
HF Energy | -637.009493 |
Nuclear repulsion energy | 140.360182 |
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' | 3257 | 3113 | 6.35 | |||
2 | A' | 3248 | 3105 | 7.57 | |||
3 | A' | 1707 | 1632 | 25.76 | |||
4 | A' | 1335 | 1276 | 0.61 | |||
5 | A' | 1249 | 1194 | 2.72 | |||
6 | A' | 1154 | 1103 | 178.91 | |||
7 | A' | 885 | 846 | 52.81 | |||
8 | A' | 453 | 433 | 1.59 | |||
9 | A' | 272 | 260 | 5.91 | |||
10 | A" | 937 | 895 | 56.90 | |||
11 | A" | 826 | 790 | 9.57 | |||
12 | A" | 276 | 263 | 1.37 |
A | B | C |
---|---|---|
1.82918 | 0.08216 | 0.07863 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.477 | 0.000 |
C2 | 1.021 | -0.362 | 0.000 |
Cl3 | -1.630 | -0.097 | 0.000 |
F4 | 2.280 | 0.095 | 0.000 |
H5 | 0.121 | 1.546 | 0.000 |
H6 | 0.948 | -1.437 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3216 | 1.7283 | 2.3118 | 1.0754 | 2.1361 | C2 | 1.3216 | 2.6640 | 1.3397 | 2.1095 | 1.0770 | Cl3 | 1.7283 | 2.6640 | 3.9148 | 2.4012 | 2.9056 | F4 | 2.3118 | 1.3397 | 3.9148 | 2.6010 | 2.0298 | H5 | 1.0754 | 2.1095 | 2.4012 | 2.6010 | 3.0952 | H6 | 2.1361 | 1.0770 | 2.9056 | 2.0298 | 3.0952 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.603 | C1 | C2 | H6 | 125.577 | |
C2 | C1 | Cl3 | 121.150 | C2 | C1 | H5 | 122.971 | |
Cl3 | C1 | H5 | 115.879 | F4 | C2 | H6 | 113.819 |