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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -832.583440 |
Energy at 298.15K | -832.584656 |
HF Energy | -831.953587 |
Nuclear repulsion energy | 261.892084 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 736 | 706 | 61.04 | |||
2 | A' | 516 | 495 | 61.02 | |||
3 | A' | 401 | 384 | 0.14 | |||
4 | A' | 325 | 312 | 34.13 | |||
5 | A' | 210 | 202 | 4.32 | |||
6 | A' | 137 | 132 | 1.72 | |||
7 | A" | 696 | 668 | 127.66 | |||
8 | A" | 332 | 319 | 2.45 | |||
9 | A" | 295 | 283 | 0.03 |
A | B | C |
---|---|---|
0.17720 | 0.10936 | 0.08089 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 0.361 | 0.036 | 0.000 |
O2 | 0.199 | -1.595 | 0.000 |
F3 | -1.256 | 0.916 | 0.000 |
F4 | 0.199 | 0.217 | 1.876 |
F5 | 0.199 | 0.217 | -1.876 |
Cl1 | O2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
Cl1 | 1.6389 | 1.8415 | 1.8916 | 1.8916 | O2 | 1.6389 | 2.9023 | 2.6084 | 2.6084 | F3 | 1.8415 | 2.9023 | 2.4746 | 2.4746 | F4 | 1.8916 | 2.6084 | 2.4746 | 3.7517 | F5 | 1.8916 | 2.6084 | 2.4746 | 3.7517 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | Cl1 | F3 | 112.871 | O2 | Cl1 | F4 | 94.991 | |
O2 | Cl1 | F5 | 94.991 | F3 | Cl1 | F4 | 83.030 | |
F3 | Cl1 | F5 | 83.030 | F4 | Cl1 | F5 | 165.197 |