Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -628.680744 |
Energy at 298.15K | -628.682652 |
HF Energy | -628.529776 |
Nuclear repulsion energy | 136.296482 |
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' | 3533 | 3140 | 13.00 | |||
2 | A' | 3479 | 3092 | 8.42 | |||
3 | A' | 1799 | 1599 | 5.67 | |||
4 | A' | 1407 | 1250 | 2.27 | |||
5 | A' | 1329 | 1182 | 37.33 | |||
6 | A' | 1266 | 1126 | 17.39 | |||
7 | A' | 955 | 849 | 19.90 | |||
8 | A' | 460 | 409 | 1.10 | |||
9 | A' | 265 | 236 | 4.83 | |||
10 | A" | 1029 | 914 | 20.60 | |||
11 | A" | 787 | 700 | 4.54 | |||
12 | A" | 273 | 243 | 2.48 |
A | B | C |
---|---|---|
1.73886 | 0.07723 | 0.07395 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.503 | 0.000 |
C2 | 1.061 | -0.346 | 0.000 |
Cl3 | -1.680 | -0.121 | 0.000 |
F4 | 2.351 | 0.108 | 0.000 |
H5 | 0.097 | 1.599 | 0.000 |
H6 | 0.934 | -1.447 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3588 | 1.7919 | 2.3838 | 1.1007 | 2.1619 | C2 | 1.3588 | 2.7505 | 1.3668 | 2.1707 | 1.1086 | Cl3 | 1.7919 | 2.7505 | 4.0372 | 2.4732 | 2.9311 | F4 | 2.3838 | 1.3668 | 4.0372 | 2.7025 | 2.1032 | H5 | 1.1007 | 2.1707 | 2.4732 | 2.7025 | 3.1590 | H6 | 2.1619 | 1.1086 | 2.9311 | 2.1032 | 3.1590 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 121.995 | C1 | C2 | H6 | 122.046 | |
C2 | C1 | Cl3 | 120.995 | C2 | C1 | H5 | 123.569 | |
Cl3 | C1 | H5 | 115.436 | F4 | C2 | H6 | 115.958 |