Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -1057.058776 |
Energy at 298.15K | -1057.060514 |
HF Energy | -1056.744056 |
Nuclear repulsion energy | 200.703521 |
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' | 3229 | 3117 | 10.05 | |||
2 | A' | 1290 | 1246 | 17.90 | |||
3 | A' | 963 | 929 | 176.83 | |||
4 | A' | 667 | 643 | 41.81 | |||
5 | A' | 403 | 389 | 2.79 | |||
6 | A' | 257 | 248 | 0.44 | |||
7 | A" | 1263 | 1220 | 54.54 | |||
8 | A" | 741 | 715 | 180.54 | |||
9 | A" | 328 | 317 | 1.24 |
A | B | C |
---|---|---|
0.21159 | 0.09827 | 0.07023 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.194 | 0.541 | 0.000 |
H2 | -1.072 | 1.192 | 0.000 |
F3 | 0.983 | 1.363 | 0.000 |
Cl4 | -0.194 | -0.491 | 1.540 |
Cl5 | -0.194 | -0.491 | -1.540 |
C1 | H2 | F3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0925 | 1.4362 | 1.8540 | 1.8540 | H2 | 1.0925 | 2.0621 | 2.4443 | 2.4443 | F3 | 1.4362 | 2.0621 | 2.6825 | 2.6825 | Cl4 | 1.8540 | 2.4443 | 2.6825 | 3.0808 | Cl5 | 1.8540 | 2.4443 | 2.6825 | 3.0808 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 108.508 | H2 | C1 | Cl4 | 109.368 | |
H2 | C1 | Cl5 | 109.368 | F3 | C1 | Cl4 | 108.572 | |
F3 | C1 | Cl5 | 108.572 | Cl4 | C1 | Cl5 | 112.372 |