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 | -636.431179 |
Energy at 298.15K | -636.433469 |
HF Energy | -635.810892 |
Nuclear repulsion energy | 144.529801 |
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' | 3308 | 3111 | 7.46 | |||
2 | A' | 3278 | 3083 | 3.53 | |||
3 | A' | 1775 | 1669 | 57.09 | |||
4 | A' | 1385 | 1302 | 27.98 | |||
5 | A' | 1281 | 1204 | 36.15 | |||
6 | A' | 1105 | 1039 | 79.95 | |||
7 | A' | 833 | 783 | 15.92 | |||
8 | A' | 672 | 632 | 21.18 | |||
9 | A' | 198 | 186 | 1.51 | |||
10 | A" | 907 | 852 | 0.02 | |||
11 | A" | 774 | 728 | 35.42 | |||
12 | A" | 460 | 433 | 8.20 |
A | B | C |
---|---|---|
0.54800 | 0.12197 | 0.09977 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.873 | 0.000 |
C2 | 1.256 | 0.416 | 0.000 |
Cl3 | -1.386 | -0.167 | 0.000 |
F4 | 1.567 | -0.880 | 0.000 |
H5 | -0.200 | 1.943 | 0.000 |
H6 | 2.120 | 1.084 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3364 | 1.7324 | 2.3512 | 1.0892 | 2.1305 | C2 | 1.3364 | 2.7054 | 1.3334 | 2.1098 | 1.0918 | Cl3 | 1.7324 | 2.7054 | 3.0377 | 2.4208 | 3.7223 | F4 | 2.3512 | 1.3334 | 3.0377 | 3.3308 | 2.0405 | H5 | 1.0892 | 2.1098 | 2.4208 | 3.3308 | 2.4739 | H6 | 2.1305 | 1.0918 | 3.7223 | 2.0405 | 2.4739 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 123.451 | C1 | C2 | H6 | 122.344 | |
C2 | C1 | Cl3 | 123.157 | C2 | C1 | H5 | 120.529 | |
Cl3 | C1 | H5 | 116.314 | F4 | C2 | H6 | 114.205 |