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 | -1455.416154 |
Energy at 298.15K | -1455.417320 |
HF Energy | -1454.720077 |
Nuclear repulsion energy | 317.847634 |
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' | 3325 | 3107 | 12.30 | |||
2 | A' | 1670 | 1560 | 9.69 | |||
3 | A' | 1326 | 1239 | 9.58 | |||
4 | A' | 993 | 928 | 100.12 | |||
5 | A' | 891 | 832 | 93.26 | |||
6 | A' | 656 | 613 | 11.19 | |||
7 | A' | 401 | 375 | 0.04 | |||
8 | A' | 289 | 270 | 0.39 | |||
9 | A' | 179 | 167 | 0.84 | |||
10 | A" | 817 | 764 | 27.67 | |||
11 | A" | 478 | 447 | 2.70 | |||
12 | A" | 211 | 197 | 0.57 |
A | B | C |
---|---|---|
0.12979 | 0.05080 | 0.03651 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.031 | -0.412 | 0.000 |
C2 | 0.000 | 0.443 | 0.000 |
H3 | -2.044 | -0.045 | 0.000 |
Cl4 | -0.866 | -2.115 | 0.000 |
Cl5 | -0.294 | 2.141 | 0.000 |
Cl6 | 1.644 | -0.034 | 0.000 |
C1 | C2 | H3 | Cl4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3399 | 1.0774 | 1.7104 | 2.6576 | 2.7010 | C2 | 1.3399 | 2.1013 | 2.7009 | 1.7226 | 1.7115 | H3 | 1.0774 | 2.1013 | 2.3816 | 2.8000 | 3.6872 | Cl4 | 1.7104 | 2.7009 | 2.3816 | 4.2940 | 3.2597 | Cl5 | 2.6576 | 1.7226 | 2.8000 | 4.2940 | 2.9127 | Cl6 | 2.7010 | 1.7115 | 3.6872 | 3.2597 | 2.9127 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 119.883 | C1 | C2 | Cl6 | 124.093 | |
C2 | C1 | H3 | 120.357 | C2 | C1 | Cl4 | 124.160 | |
H3 | C1 | Cl4 | 115.482 | Cl5 | C2 | Cl6 | 116.024 |
Electronic state