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 | -636.332514 |
Energy at 298.15K | -636.334803 |
HF Energy | -635.777617 |
Nuclear repulsion energy | 148.824957 |
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' | 3371 | 3179 | 0.35 | |||
2 | A' | 3261 | 3075 | 5.20 | |||
3 | A' | 1742 | 1643 | 123.47 | |||
4 | A' | 1448 | 1365 | 3.13 | |||
5 | A' | 1242 | 1172 | 192.19 | |||
6 | A' | 979 | 924 | 30.60 | |||
7 | A' | 719 | 678 | 41.46 | |||
8 | A' | 438 | 413 | 1.88 | |||
9 | A' | 379 | 357 | 0.11 | |||
10 | A" | 833 | 786 | 71.36 | |||
11 | A" | 739 | 697 | 1.06 | |||
12 | A" | 527 | 497 | 0.06 |
A | B | C |
---|---|---|
0.35264 | 0.16847 | 0.11401 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.449 | 0.000 |
C2 | -1.002 | 1.323 | 0.000 |
F3 | 1.288 | 0.831 | 0.000 |
Cl4 | -0.163 | -1.263 | 0.000 |
H5 | -0.780 | 2.382 | 0.000 |
H6 | -2.028 | 0.985 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3294 | 1.3432 | 1.7194 | 2.0846 | 2.0973 | C2 | 1.3294 | 2.3415 | 2.7182 | 1.0820 | 1.0800 | F3 | 1.3432 | 2.3415 | 2.5475 | 2.5847 | 3.3188 | Cl4 | 1.7194 | 2.7182 | 2.5475 | 3.6966 | 2.9206 | H5 | 2.0846 | 1.0820 | 2.5847 | 3.6966 | 1.8725 | H6 | 2.0973 | 1.0800 | 3.3188 | 2.9206 | 1.8725 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.298 | C1 | C2 | H6 | 120.679 | |
C2 | C1 | F3 | 122.353 | C2 | C1 | Cl4 | 125.664 | |
F3 | C1 | Cl4 | 111.983 | H5 | C2 | H6 | 120.023 |