Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1194.611835 |
Energy at 298.15K | -1194.612391 |
HF Energy | -1193.656676 |
Nuclear repulsion energy | 351.390356 |
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 | 1756 | 1664 | 16.79 | |||
2 | A1 | 1189 | 1127 | 338.48 | |||
3 | A1 | 574 | 544 | 0.42 | |||
4 | A1 | 340 | 323 | 2.74 | |||
5 | A1 | 173 | 164 | 1.18 | |||
6 | A2 | 521 | 494 | 0.00 | |||
7 | A2 | 146 | 138 | 0.00 | |||
8 | B1 | 335 | 318 | 0.26 | |||
9 | B2 | 1227 | 1163 | 24.14 | |||
10 | B2 | 981 | 930 | 171.58 | |||
11 | B2 | 439 | 416 | 0.11 | |||
12 | B2 | 425 | 403 | 0.63 |
A | B | C |
---|---|---|
0.10237 | 0.06235 | 0.03875 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.668 | 0.414 |
C2 | 0.000 | -0.668 | 0.414 |
F3 | 0.000 | 1.328 | 1.571 |
F4 | 0.000 | -1.328 | 1.571 |
Cl5 | 0.000 | 1.659 | -0.978 |
Cl6 | 0.000 | -1.659 | -0.978 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3354 | 1.3323 | 2.3072 | 1.7086 | 2.7113 | C2 | 1.3354 | 2.3072 | 1.3323 | 2.7113 | 1.7086 | F3 | 1.3323 | 2.3072 | 2.6569 | 2.5696 | 3.9270 | F4 | 2.3072 | 1.3323 | 2.6569 | 3.9270 | 2.5696 | Cl5 | 1.7086 | 2.7113 | 2.5696 | 3.9270 | 3.3190 | Cl6 | 2.7113 | 1.7086 | 3.9270 | 2.5696 | 3.3190 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 119.732 | C1 | C2 | Cl6 | 125.484 | |
C2 | C1 | F3 | 119.732 | C2 | C1 | Cl5 | 125.484 | |
F3 | C1 | Cl5 | 114.785 | F4 | C2 | Cl6 | 114.785 |