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 | -636.426073 |
Energy at 298.15K | -636.428340 |
HF Energy | -635.810411 |
Nuclear repulsion energy | 144.188331 |
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' | 3277 | 3104 | 8.07 | |||
2 | A' | 3249 | 3078 | 3.31 | |||
3 | A' | 1757 | 1664 | 56.59 | |||
4 | A' | 1375 | 1303 | 27.74 | |||
5 | A' | 1270 | 1203 | 34.05 | |||
6 | A' | 1093 | 1036 | 80.85 | |||
7 | A' | 825 | 781 | 15.83 | |||
8 | A' | 665 | 630 | 20.65 | |||
9 | A' | 197 | 186 | 1.48 | |||
10 | A" | 894 | 847 | 0.05 | |||
11 | A" | 766 | 726 | 34.37 | |||
12 | A" | 453 | 429 | 7.92 |
A | B | C |
---|---|---|
0.54484 | 0.12148 | 0.09933 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.875 | 0.000 |
C2 | 1.259 | 0.417 | 0.000 |
Cl3 | -1.389 | -0.167 | 0.000 |
F4 | 1.570 | -0.884 | 0.000 |
H5 | -0.200 | 1.949 | 0.000 |
H6 | 2.126 | 1.085 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3394 | 1.7359 | 2.3575 | 1.0920 | 2.1363 | C2 | 1.3394 | 2.7111 | 1.3378 | 2.1150 | 1.0943 | Cl3 | 1.7359 | 2.7111 | 3.0440 | 2.4262 | 3.7308 | F4 | 2.3575 | 1.3378 | 3.0440 | 3.3399 | 2.0457 | H5 | 1.0920 | 2.1150 | 2.4262 | 3.3399 | 2.4815 | H6 | 2.1363 | 1.0943 | 3.7308 | 2.0457 | 2.4815 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 123.420 | C1 | C2 | H6 | 122.438 | |
C2 | C1 | Cl3 | 123.142 | C2 | C1 | H5 | 120.547 | |
Cl3 | C1 | H5 | 116.311 | F4 | C2 | H6 | 114.143 |