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 | -996.012025 |
Energy at 298.15K | -996.013875 |
HF Energy | -995.732727 |
Nuclear repulsion energy | 176.863861 |
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 | 3257 | 3144 | 9.67 | |||
2 | A1 | 1597 | 1541 | 21.98 | |||
3 | A1 | 1216 | 1173 | 0.06 | |||
4 | A1 | 627 | 605 | 15.48 | |||
5 | A1 | 156 | 151 | 0.38 | |||
6 | A2 | 798 | 770 | 0.00 | |||
7 | A2 | 353 | 341 | 0.00 | |||
8 | B1 | 686 | 662 | 85.80 | |||
9 | B2 | 3228 | 3116 | 8.17 | |||
10 | B2 | 1332 | 1286 | 22.36 | |||
11 | B2 | 791 | 763 | 48.56 | |||
12 | B2 | 527 | 509 | 7.64 |
A | B | C |
---|---|---|
0.35096 | 0.07605 | 0.06250 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.679 | 1.019 |
C2 | 0.000 | -0.679 | 1.019 |
H3 | 0.000 | 1.251 | 1.948 |
H4 | 0.000 | -1.251 | 1.948 |
Cl5 | 0.000 | 1.722 | -0.474 |
Cl6 | 0.000 | -1.722 | -0.474 |
C1 | C2 | H3 | H4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3578 | 1.0910 | 2.1416 | 1.8213 | 2.8274 | C2 | 1.3578 | 2.1416 | 1.0910 | 2.8274 | 1.8213 | H3 | 1.0910 | 2.1416 | 2.5014 | 2.4674 | 3.8346 | H4 | 2.1416 | 1.0910 | 2.5014 | 3.8346 | 2.4674 | Cl5 | 1.8213 | 2.8274 | 2.4674 | 3.8346 | 3.4446 | Cl6 | 2.8274 | 1.8213 | 3.8346 | 2.4674 | 3.4446 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 121.611 | C1 | C2 | Cl6 | 124.953 | |
C2 | C1 | H3 | 121.611 | C2 | C1 | Cl5 | 124.953 | |
H3 | C1 | Cl5 | 113.436 | H4 | C2 | Cl6 | 113.436 |
Electronic state