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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -996.873896 |
Energy at 298.15K | -996.876034 |
Nuclear repulsion energy | 191.323952 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3240 | 3072 | 2.75 | |||
2 | A1 | 1665 | 1579 | 68.89 | |||
3 | A1 | 1421 | 1347 | 0.11 | |||
4 | A1 | 626 | 593 | 12.65 | |||
5 | A1 | 306 | 290 | 0.03 | |||
6 | A2 | 716 | 678 | 0.00 | |||
7 | B1 | 919 | 872 | 48.07 | |||
8 | B1 | 491 | 466 | 4.51 | |||
9 | B2 | 3329 | 3156 | 0.62 | |||
10 | B2 | 1125 | 1066 | 95.86 | |||
11 | B2 | 823 | 780 | 72.40 | |||
12 | B2 | 377 | 358 | 0.79 |
A | B | C |
---|---|---|
0.25238 | 0.11458 | 0.07880 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.738 |
C2 | 0.000 | 0.000 | 0.412 |
H3 | 0.000 | 0.931 | 2.273 |
H4 | 0.000 | -0.931 | 2.273 |
Cl5 | 0.000 | 1.442 | -0.513 |
Cl6 | 0.000 | -1.442 | -0.513 |
C1 | C2 | H3 | H4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3263 | 1.0734 | 1.0734 | 2.6733 | 2.6733 | C2 | 1.3263 | 2.0809 | 2.0809 | 1.7129 | 1.7129 | H3 | 1.0734 | 2.0809 | 1.8614 | 2.8325 | 3.6593 | H4 | 1.0734 | 2.0809 | 1.8614 | 3.6593 | 2.8325 | Cl5 | 2.6733 | 1.7129 | 2.8325 | 3.6593 | 2.8836 | Cl6 | 2.6733 | 1.7129 | 3.6593 | 2.8325 | 2.8836 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 122.680 | C1 | C2 | Cl6 | 122.680 | |
C2 | C1 | H3 | 119.885 | C2 | C1 | H4 | 119.885 | |
H3 | C1 | H4 | 120.230 | Cl5 | C2 | Cl6 | 114.641 |