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 | -636.039610 |
Energy at 298.15K | -636.041794 |
HF Energy | -635.693174 |
Nuclear repulsion energy | 140.498236 |
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' | 3309 | 3166 | 5.81 | |||
2 | A' | 3274 | 3132 | 2.83 | |||
3 | A' | 1702 | 1628 | 26.14 | |||
4 | A' | 1384 | 1324 | 18.36 | |||
5 | A' | 1267 | 1212 | 7.15 | |||
6 | A' | 1027 | 982 | 67.92 | |||
7 | A' | 759 | 726 | 11.08 | |||
8 | A' | 615 | 589 | 22.99 | |||
9 | A' | 194 | 185 | 1.99 | |||
10 | A" | 909 | 870 | 1.30 | |||
11 | A" | 774 | 741 | 51.40 | |||
12 | A" | 438 | 419 | 9.82 |
A | B | C |
---|---|---|
0.50424 | 0.11671 | 0.09478 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.910 | 0.000 |
C2 | 1.272 | 0.492 | 0.000 |
Cl3 | -1.416 | -0.218 | 0.000 |
F4 | 1.620 | -0.868 | 0.000 |
H5 | -0.264 | 1.960 | 0.000 |
H6 | 2.136 | 1.147 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3388 | 1.8110 | 2.4057 | 1.0824 | 2.1491 | C2 | 1.3388 | 2.7804 | 1.4041 | 2.1246 | 1.0844 | Cl3 | 1.8110 | 2.7804 | 3.1051 | 2.4642 | 3.8057 | F4 | 2.4057 | 1.4041 | 3.1051 | 3.3984 | 2.0803 | H5 | 1.0824 | 2.1246 | 2.4642 | 3.3984 | 2.5342 | H6 | 2.1491 | 1.0844 | 3.8057 | 2.0803 | 2.5342 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 122.561 | C1 | C2 | H6 | 124.637 | |
C2 | C1 | Cl3 | 123.245 | C2 | C1 | H5 | 122.336 | |
Cl3 | C1 | H5 | 114.418 | F4 | C2 | H6 | 112.802 |