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 | -537.407538 |
Energy at 298.15K | -537.410268 |
HF Energy | -536.984803 |
Nuclear repulsion energy | 88.671517 |
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' | 3319 | 3146 | 1.83 | |||
2 | A' | 3271 | 3100 | 4.87 | |||
3 | A' | 3214 | 3046 | 0.01 | |||
4 | A' | 1671 | 1584 | 51.34 | |||
5 | A' | 1433 | 1358 | 9.79 | |||
6 | A' | 1332 | 1263 | 9.67 | |||
7 | A' | 1055 | 1000 | 18.29 | |||
8 | A' | 739 | 700 | 35.30 | |||
9 | A' | 405 | 384 | 0.31 | |||
10 | A" | 979 | 928 | 47.81 | |||
11 | A" | 812 | 770 | 30.00 | |||
12 | A" | 618 | 585 | 9.39 |
A | B | C |
---|---|---|
1.91227 | 0.19935 | 0.18053 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.763 | 0.000 |
C2 | 1.299 | 1.034 | 0.000 |
Cl3 | -0.629 | -0.860 | 0.000 |
H4 | -0.771 | 1.518 | 0.000 |
H5 | 2.048 | 0.256 | 0.000 |
H6 | 1.624 | 2.065 | 0.000 |
C1 | C2 | Cl3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3269 | 1.7404 | 1.0796 | 2.1097 | 2.0812 | C2 | 1.3269 | 2.7026 | 2.1259 | 1.0801 | 1.0807 | Cl3 | 1.7404 | 2.7026 | 2.3826 | 2.9002 | 3.6917 | H4 | 1.0796 | 2.1259 | 2.3826 | 3.0888 | 2.4564 | H5 | 2.1097 | 1.0801 | 2.9002 | 3.0888 | 1.8579 | H6 | 2.0812 | 1.0807 | 3.6917 | 2.4564 | 1.8579 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 122.114 | C1 | C2 | H6 | 119.290 | |
C2 | C1 | Cl3 | 122.983 | C2 | C1 | H4 | 123.787 | |
Cl3 | C1 | H4 | 113.230 | H5 | C2 | H6 | 118.596 |