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 | -836.156902 |
Energy at 298.15K | -836.160840 |
HF Energy | -834.894013 |
Nuclear repulsion energy | 324.024627 |
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' | 3148 | 2989 | 7.69 | |||
2 | A' | 1484 | 1409 | 21.82 | |||
3 | A' | 1380 | 1311 | 96.97 | |||
4 | A' | 1298 | 1233 | 103.83 | |||
5 | A' | 1190 | 1130 | 248.20 | |||
6 | A' | 883 | 839 | 24.11 | |||
7 | A' | 824 | 783 | 18.38 | |||
8 | A' | 651 | 618 | 24.02 | |||
9 | A' | 546 | 518 | 4.75 | |||
10 | A' | 363 | 345 | 0.46 | |||
11 | A' | 187 | 178 | 1.29 | |||
12 | A" | 3220 | 3058 | 0.01 | |||
13 | A" | 1325 | 1258 | 157.12 | |||
14 | A" | 1143 | 1085 | 99.63 | |||
15 | A" | 926 | 879 | 9.28 | |||
16 | A" | 542 | 514 | 1.54 | |||
17 | A" | 356 | 338 | 1.08 | |||
18 | A" | 105 | 100 | 2.73 |
A | B | C |
---|---|---|
0.17805 | 0.06032 | 0.05971 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.861 | 0.487 | 0.000 |
C2 | 0.648 | 0.426 | 0.000 |
Cl3 | -1.575 | -1.128 | 0.000 |
H4 | -1.184 | 1.017 | 0.890 |
H5 | -1.184 | 1.017 | -0.890 |
F6 | 1.127 | 1.681 | 0.000 |
F7 | 1.127 | -0.193 | 1.080 |
F8 | 1.127 | -0.193 | -1.080 |
C1 | C2 | Cl3 | H4 | H5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5105 | 1.7656 | 1.0846 | 1.0846 | 2.3189 | 2.3625 | 2.3625 | C2 | 1.5105 | 2.7120 | 2.1205 | 2.1205 | 1.3432 | 1.3338 | 1.3338 | Cl3 | 1.7656 | 2.7120 | 2.3550 | 2.3550 | 3.8970 | 3.0554 | 3.0554 | H4 | 1.0846 | 2.1205 | 2.3550 | 1.7791 | 2.5632 | 2.6154 | 3.2685 | H5 | 1.0846 | 2.1205 | 2.3550 | 1.7791 | 2.5632 | 3.2685 | 2.6154 | F6 | 2.3189 | 1.3432 | 3.8970 | 2.5632 | 2.5632 | 2.1634 | 2.1634 | F7 | 2.3625 | 1.3338 | 3.0554 | 2.6154 | 3.2685 | 2.1634 | 2.1599 | F8 | 2.3625 | 1.3338 | 3.0554 | 3.2685 | 2.6154 | 2.1634 | 2.1599 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 108.556 | C1 | C2 | F7 | 112.166 | |
C1 | C2 | F8 | 112.166 | C2 | C1 | Cl3 | 111.509 | |
C2 | C1 | H4 | 108.478 | C2 | C1 | H5 | 108.478 | |
Cl3 | C1 | H4 | 109.083 | Cl3 | C1 | H5 | 109.083 | |
H4 | C1 | H5 | 110.203 | F6 | C2 | F7 | 107.827 | |
F6 | C2 | F8 | 107.827 | F7 | C2 | F8 | 108.123 |