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 | -831.069991 |
Energy at 298.15K | -831.073748 |
HF Energy | -830.489100 |
Nuclear repulsion energy | 315.633919 |
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' | 3206 | 3060 | 3.09 | |||
2 | A' | 1560 | 1489 | 16.41 | |||
3 | A' | 1382 | 1319 | 9.94 | |||
4 | A' | 1315 | 1255 | 198.71 | |||
5 | A' | 1232 | 1176 | 191.15 | |||
6 | A' | 842 | 804 | 8.57 | |||
7 | A' | 747 | 713 | 21.66 | |||
8 | A' | 614 | 586 | 33.00 | |||
9 | A' | 516 | 493 | 11.08 | |||
10 | A' | 340 | 324 | 1.00 | |||
11 | A' | 177 | 169 | 2.25 | |||
12 | A" | 3282 | 3132 | 0.45 | |||
13 | A" | 1402 | 1339 | 129.08 | |||
14 | A" | 1157 | 1104 | 84.69 | |||
15 | A" | 934 | 892 | 1.26 | |||
16 | A" | 513 | 490 | 5.01 | |||
17 | A" | 340 | 324 | 1.03 | |||
18 | A" | 93 | 89 | 4.14 |
A | B | C |
---|---|---|
0.16936 | 0.05726 | 0.05684 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.857 | 0.526 | 0.000 |
C2 | 0.649 | 0.460 | 0.000 |
Cl3 | -1.586 | -1.207 | 0.000 |
H4 | -1.208 | 1.022 | 0.899 |
H5 | -1.208 | 1.022 | -0.899 |
F6 | 1.135 | 1.754 | 0.000 |
F7 | 1.135 | -0.179 | 1.113 |
F8 | 1.135 | -0.179 | -1.113 |
C1 | C2 | Cl3 | H4 | H5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5080 | 1.8797 | 1.0852 | 1.0852 | 2.3401 | 2.3881 | 2.3881 | C2 | 1.5080 | 2.7887 | 2.1386 | 2.1386 | 1.3818 | 1.3722 | 1.3722 | Cl3 | 1.8797 | 2.7887 | 2.4332 | 2.4332 | 4.0211 | 3.1141 | 3.1141 | H4 | 1.0852 | 2.1386 | 2.4332 | 1.7975 | 2.6136 | 2.6417 | 3.3135 | H5 | 1.0852 | 2.1386 | 2.4332 | 1.7975 | 2.6136 | 3.3135 | 2.6417 | F6 | 2.3401 | 1.3818 | 4.0211 | 2.6136 | 2.6136 | 2.2307 | 2.2307 | F7 | 2.3881 | 1.3722 | 3.1141 | 2.6417 | 3.3135 | 2.2307 | 2.2255 | F8 | 2.3881 | 1.3722 | 3.1141 | 3.3135 | 2.6417 | 2.2307 | 2.2255 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 108.069 | C1 | C2 | F7 | 111.939 | |
C1 | C2 | F8 | 111.939 | C2 | C1 | Cl3 | 110.334 | |
C2 | C1 | H4 | 110.051 | C2 | C1 | H5 | 110.051 | |
Cl3 | C1 | H4 | 107.249 | Cl3 | C1 | H5 | 107.249 | |
H4 | C1 | H5 | 111.832 | F6 | C2 | F7 | 108.193 | |
F6 | C2 | F8 | 108.193 | F7 | C2 | F8 | 108.378 |