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 | -636.361573 |
Energy at 298.15K | -636.363861 |
HF Energy | -635.777600 |
Nuclear repulsion energy | 148.640908 |
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' | 3329 | 3144 | 0.03 | |||
2 | A' | 3229 | 3049 | 2.36 | |||
3 | A' | 1764 | 1666 | 112.66 | |||
4 | A' | 1445 | 1364 | 3.40 | |||
5 | A' | 1253 | 1183 | 180.21 | |||
6 | A' | 984 | 929 | 31.36 | |||
7 | A' | 717 | 677 | 39.98 | |||
8 | A' | 437 | 412 | 2.10 | |||
9 | A' | 377 | 356 | 0.15 | |||
10 | A" | 858 | 811 | 64.48 | |||
11 | A" | 736 | 695 | 1.03 | |||
12 | A" | 519 | 490 | 0.03 |
A | B | C |
---|---|---|
0.35315 | 0.16765 | 0.11368 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.451 | 0.000 |
C2 | -0.998 | 1.326 | 0.000 |
F3 | 1.288 | 0.831 | 0.000 |
Cl4 | -0.165 | -1.266 | 0.000 |
H5 | -0.778 | 2.388 | 0.000 |
H6 | -2.028 | 0.993 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3276 | 1.3429 | 1.7250 | 2.0880 | 2.0993 | C2 | 1.3276 | 2.3391 | 2.7233 | 1.0844 | 1.0826 | F3 | 1.3429 | 2.3391 | 2.5512 | 2.5875 | 3.3200 | Cl4 | 1.7250 | 2.7233 | 2.5512 | 3.7058 | 2.9289 | H5 | 2.0880 | 1.0844 | 2.5875 | 3.7058 | 1.8730 | H6 | 2.0993 | 1.0826 | 3.3200 | 2.9289 | 1.8730 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.571 | C1 | C2 | H6 | 120.819 | |
C2 | C1 | F3 | 122.298 | C2 | C1 | Cl4 | 125.785 | |
F3 | C1 | Cl4 | 111.917 | H5 | C2 | H6 | 119.610 |