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 | -1194.558151 |
Energy at 298.15K | -1194.558703 |
HF Energy | -1193.594048 |
Nuclear repulsion energy | 350.357149 |
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 | 1783 | 1710 | 133.72 | |||
2 | A1 | 1023 | 981 | 165.92 | |||
3 | A1 | 618 | 593 | 2.45 | |||
4 | A1 | 433 | 415 | 1.27 | |||
5 | A1 | 259 | 248 | 0.21 | |||
6 | A2 | 157 | 150 | 0.00 | |||
7 | B1 | 571 | 547 | 5.40 | |||
8 | B1 | 317 | 304 | 0.00 | |||
9 | B2 | 1311 | 1257 | 141.10 | |||
10 | B2 | 1007 | 965 | 120.95 | |||
11 | B2 | 460 | 441 | 0.15 | |||
12 | B2 | 183 | 175 | 2.24 |
A | B | C |
---|---|---|
0.08453 | 0.07199 | 0.03888 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.103 |
C2 | 0.000 | 0.000 | -0.243 |
F3 | 0.000 | 1.101 | 1.847 |
F4 | 0.000 | -1.101 | 1.847 |
Cl5 | 0.000 | 1.481 | -1.130 |
Cl6 | 0.000 | -1.481 | -1.130 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3461 | 1.3288 | 1.3288 | 2.6789 | 2.6789 | C2 | 1.3461 | 2.3626 | 2.3626 | 1.7259 | 1.7259 | F3 | 1.3288 | 2.3626 | 2.2013 | 3.0009 | 3.9403 | F4 | 1.3288 | 2.3626 | 2.2013 | 3.9403 | 3.0009 | Cl5 | 2.6789 | 1.7259 | 3.0009 | 3.9403 | 2.9619 | Cl6 | 2.6789 | 1.7259 | 3.9403 | 3.0009 | 2.9619 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.897 | C1 | C2 | Cl6 | 120.897 | |
C2 | C1 | F3 | 124.072 | C2 | C1 | F4 | 124.072 | |
F3 | C1 | F4 | 111.856 | Cl5 | C2 | Cl6 | 118.207 |