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 | -636.365939 |
Energy at 298.15K | -636.368042 |
HF Energy | -635.779712 |
Nuclear repulsion energy | 140.085822 |
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' | 3334 | 3115 | 7.76 | |||
2 | A' | 3320 | 3102 | 5.78 | |||
3 | A' | 1744 | 1630 | 20.43 | |||
4 | A' | 1361 | 1272 | 0.02 | |||
5 | A' | 1281 | 1197 | 7.72 | |||
6 | A' | 1184 | 1107 | 147.69 | |||
7 | A' | 919 | 859 | 45.62 | |||
8 | A' | 458 | 428 | 1.85 | |||
9 | A' | 276 | 258 | 6.37 | |||
10 | A" | 948 | 886 | 53.49 | |||
11 | A" | 797 | 745 | 10.42 | |||
12 | A" | 279 | 261 | 1.90 |
A | B | C |
---|---|---|
1.81930 | 0.08187 | 0.07834 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.475 | 0.000 |
C2 | 1.016 | -0.384 | 0.000 |
Cl3 | -1.633 | -0.070 | 0.000 |
F4 | 2.287 | 0.064 | 0.000 |
H5 | 0.147 | 1.542 | 0.000 |
H6 | 0.929 | -1.460 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3304 | 1.7213 | 2.3240 | 1.0770 | 2.1461 | C2 | 1.3304 | 2.6671 | 1.3483 | 2.1130 | 1.0788 | Cl3 | 1.7213 | 2.6671 | 3.9225 | 2.4011 | 2.9145 | F4 | 2.3240 | 1.3483 | 3.9225 | 2.6012 | 2.0411 | H5 | 1.0770 | 2.1130 | 2.4011 | 2.6012 | 3.1017 | H6 | 2.1461 | 1.0788 | 2.9145 | 2.0411 | 3.1017 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.359 | C1 | C2 | H6 | 125.622 | |
C2 | C1 | Cl3 | 121.317 | C2 | C1 | H5 | 122.389 | |
Cl3 | C1 | H5 | 116.294 | F4 | C2 | H6 | 114.019 |