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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -537.951192 |
Energy at 298.15K | -537.954810 |
HF Energy | -537.529315 |
Nuclear repulsion energy | 93.704986 |
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' | 3208 | 3208 | ||||
2 | A' | 3132 | 3132 | ||||
3 | A' | 1498 | 1498 | ||||
4 | A' | 1465 | 1465 | ||||
5 | A' | 1254 | 1254 | ||||
6 | A' | 1112 | 1112 | ||||
7 | A' | 679 | 679 | ||||
8 | A' | 601 | 601 | ||||
9 | A' | 311 | 311 | ||||
10 | A" | 3332 | 3332 | ||||
11 | A" | 3208 | 3208 | ||||
12 | A" | 1261 | 1261 | ||||
13 | A" | 1068 | 1068 | ||||
14 | A" | 780 | 780 | ||||
15 | A" | 209 | 209 |
A | B | C |
---|---|---|
1.07510 | 0.19027 | 0.17296 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.477 | 0.806 | 0.000 |
C2 | 0.000 | 0.873 | 0.000 |
Cl3 | 0.711 | -0.831 | 0.000 |
H4 | -2.018 | 0.677 | 0.937 |
H5 | -2.018 | 0.677 | -0.937 |
H6 | 0.408 | 1.347 | -0.901 |
H7 | 0.408 | 1.347 | 0.901 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4788 | 2.7329 | 1.0899 | 1.0899 | 2.1586 | 2.1586 | C2 | 1.4788 | 1.8462 | 2.2340 | 2.2340 | 1.0968 | 1.0968 | Cl3 | 2.7329 | 1.8462 | 3.2561 | 3.2561 | 2.3758 | 2.3758 | H4 | 1.0899 | 2.2340 | 3.2561 | 1.8746 | 3.1172 | 2.5177 | H5 | 1.0899 | 2.2340 | 3.2561 | 1.8746 | 2.5177 | 3.1172 | H6 | 2.1586 | 1.0968 | 2.3758 | 3.1172 | 2.5177 | 1.8021 | H7 | 2.1586 | 1.0968 | 2.3758 | 2.5177 | 3.1172 | 1.8021 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 110.064 | C1 | C2 | H6 | 113.045 | |
C1 | C2 | H7 | 113.045 | C2 | C1 | H4 | 120.084 | |
C2 | C1 | H5 | 120.084 | Cl3 | C2 | H6 | 104.780 | |
Cl3 | C2 | H7 | 104.780 | H4 | C1 | H5 | 118.625 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.539 | |||
2 | C | -0.193 | |||
3 | Cl | -0.168 | |||
4 | H | -0.149 | |||
5 | H | -0.149 | |||
6 | H | 0.060 | |||
7 | H | 0.060 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 74.570 |
---|---|
(<r2>)1/2 | 8.635 |