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 | -636.669491 |
Energy at 298.15K | -636.671781 |
HF Energy | -635.885066 |
Nuclear repulsion energy | 145.328018 |
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' | 3275 | 3129 | 6.92 | |||
2 | A' | 3243 | 3099 | 5.19 | |||
3 | A' | 1748 | 1670 | 57.74 | |||
4 | A' | 1384 | 1322 | 23.67 | |||
5 | A' | 1278 | 1221 | 36.70 | |||
6 | A' | 1100 | 1051 | 79.38 | |||
7 | A' | 826 | 789 | 15.19 | |||
8 | A' | 669 | 639 | 20.71 | |||
9 | A' | 199 | 190 | 1.44 | |||
10 | A" | 907 | 867 | 0.18 | |||
11 | A" | 773 | 738 | 40.72 | |||
12 | A" | 459 | 438 | 7.18 |
A | B | C |
---|---|---|
0.55394 | 0.12330 | 0.10085 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.866 | 0.000 |
C2 | 1.248 | 0.421 | 0.000 |
Cl3 | -1.378 | -0.169 | 0.000 |
F4 | 1.560 | -0.873 | 0.000 |
H5 | -0.200 | 1.924 | 0.000 |
H6 | 2.105 | 1.078 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3255 | 1.7241 | 2.3361 | 1.0764 | 2.1153 | C2 | 1.3255 | 2.6924 | 1.3306 | 2.0876 | 1.0792 | Cl3 | 1.7241 | 2.6924 | 3.0214 | 2.4020 | 3.6997 | F4 | 2.3361 | 1.3306 | 3.0214 | 3.3045 | 2.0254 | H5 | 1.0764 | 2.0876 | 2.4020 | 3.3045 | 2.4553 | H6 | 2.1153 | 1.0792 | 3.6997 | 2.0254 | 2.4553 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 123.166 | C1 | C2 | H6 | 122.866 | |
C2 | C1 | Cl3 | 123.453 | C2 | C1 | H5 | 120.359 | |
Cl3 | C1 | H5 | 116.188 | F4 | C2 | H6 | 113.968 |