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 | -636.282059 |
Energy at 298.15K | -636.284227 |
HF Energy | -635.776731 |
Nuclear repulsion energy | 140.474993 |
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' | 3365 | 3115 | 6.37 | |||
2 | A' | 3354 | 3105 | 6.81 | |||
3 | A' | 1826 | 1690 | 26.23 | |||
4 | A' | 1396 | 1292 | 0.07 | |||
5 | A' | 1314 | 1217 | 5.25 | |||
6 | A' | 1218 | 1128 | 170.79 | |||
7 | A' | 934 | 865 | 51.69 | |||
8 | A' | 471 | 436 | 2.01 | |||
9 | A' | 285 | 264 | 7.22 | |||
10 | A" | 988 | 915 | 54.45 | |||
11 | A" | 861 | 797 | 16.43 | |||
12 | A" | 289 | 268 | 2.67 |
A | B | C |
---|---|---|
1.83616 | 0.08229 | 0.07876 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.472 | 0.000 |
C2 | 1.020 | -0.365 | 0.000 |
Cl3 | -1.629 | -0.096 | 0.000 |
F4 | 2.277 | 0.098 | 0.000 |
H5 | 0.124 | 1.542 | 0.000 |
H6 | 0.957 | -1.442 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3191 | 1.7251 | 2.3078 | 1.0772 | 2.1395 | C2 | 1.3191 | 2.6625 | 1.3405 | 2.1068 | 1.0784 | Cl3 | 1.7251 | 2.6625 | 3.9114 | 2.3988 | 2.9157 | F4 | 2.3078 | 1.3405 | 3.9114 | 2.5925 | 2.0286 | H5 | 1.0772 | 2.1068 | 2.3988 | 2.5925 | 3.0977 | H6 | 2.1395 | 1.0784 | 2.9157 | 2.0286 | 3.0977 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.392 | C1 | C2 | H6 | 126.057 | |
C2 | C1 | Cl3 | 121.423 | C2 | C1 | H5 | 122.773 | |
Cl3 | C1 | H5 | 115.804 | F4 | C2 | H6 | 113.550 |