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 | -834.677694 |
Energy at 298.15K | |
HF Energy | -833.649696 |
Nuclear repulsion energy | 297.881277 |
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' | 1998 | 1852 | 79.26 | |||
2 | A' | 1473 | 1364 | 179.05 | |||
3 | A' | 1334 | 1236 | 233.67 | |||
4 | A' | 1153 | 1068 | 262.48 | |||
5 | A' | 752 | 697 | 3.93 | |||
6 | A' | 556 | 516 | 1.21 | |||
7 | A' | 495 | 458 | 0.76 | |||
8 | A' | 362 | 335 | 1.64 | |||
9 | A' | 201 | 186 | 2.90 | |||
10 | A" | 667 | 618 | 3.50 | |||
11 | A" | 422 | 391 | 2.05 | |||
12 | A" | 187 | 173 | 0.04 |
A | B | C |
---|---|---|
0.15426 | 0.07689 | 0.05131 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.682 | -0.651 | 0.000 |
C2 | 0.000 | 0.465 | 0.000 |
F3 | -1.976 | -0.698 | 0.000 |
F4 | -0.147 | -1.829 | 0.000 |
F5 | -0.618 | 1.623 | 0.000 |
Cl6 | 1.692 | 0.544 | 0.000 |
C1 | C2 | F3 | F4 | F5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3085 | 1.2952 | 1.2939 | 2.2751 | 2.6583 | C2 | 1.3085 | 2.2934 | 2.2995 | 1.3123 | 1.6941 | F3 | 1.2952 | 2.2934 | 2.1510 | 2.6890 | 3.8732 | F4 | 1.2939 | 2.2995 | 2.1510 | 3.4843 | 3.0028 | F5 | 2.2751 | 1.3123 | 2.6890 | 3.4843 | 2.5500 | Cl6 | 2.6583 | 1.6941 | 3.8732 | 3.0028 | 2.5500 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 120.473 | C1 | C2 | Cl6 | 124.080 | |
C2 | C1 | F3 | 123.481 | C2 | C1 | F4 | 124.159 | |
F3 | C1 | F4 | 112.360 | F5 | C2 | Cl6 | 115.447 |