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 | -1194.523292 |
Energy at 298.15K | -1194.523793 |
HF Energy | -1193.559710 |
Nuclear repulsion energy | 348.667893 |
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 | 1745 | 1687 | ||||
2 | A1 | 1178 | 1139 | ||||
3 | A1 | 562 | 543 | ||||
4 | A1 | 325 | 315 | ||||
5 | A1 | 167 | 162 | ||||
6 | A2 | 519 | 502 | ||||
7 | A2 | 145 | 140 | ||||
8 | B1 | 346 | 335 | ||||
9 | B2 | 1224 | 1183 | ||||
10 | B2 | 955 | 923 | ||||
11 | B2 | 428 | 413 | ||||
12 | B2 | 413 | 400 |
A | B | C |
---|---|---|
0.10065 | 0.06151 | 0.03818 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.676 | 0.422 |
C2 | 0.000 | -0.676 | 0.422 |
F3 | 0.000 | 1.348 | 1.582 |
F4 | 0.000 | -1.348 | 1.582 |
Cl5 | 0.000 | 1.666 | -0.987 |
Cl6 | 0.000 | -1.666 | -0.987 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3529 | 1.3405 | 2.3331 | 1.7213 | 2.7332 | C2 | 1.3529 | 2.3331 | 1.3405 | 2.7332 | 1.7213 | F3 | 1.3405 | 2.3331 | 2.6952 | 2.5887 | 3.9599 | F4 | 2.3331 | 1.3405 | 2.6952 | 3.9599 | 2.5887 | Cl5 | 1.7213 | 2.7332 | 2.5887 | 3.9599 | 3.3316 | Cl6 | 2.7332 | 1.7213 | 3.9599 | 2.5887 | 3.3316 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.042 | C1 | C2 | Cl6 | 125.082 | |
C2 | C1 | F3 | 120.042 | C2 | C1 | Cl5 | 125.082 | |
F3 | C1 | Cl5 | 114.876 | F4 | C2 | Cl6 | 114.876 |