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 | -636.771502 |
Energy at 298.15K | -636.773812 |
HF Energy | -635.888638 |
Nuclear repulsion energy | 145.924743 |
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' | 3292 | 3130 | 4.63 | |||
2 | A' | 3242 | 3083 | 7.06 | |||
3 | A' | 1764 | 1677 | 59.94 | |||
4 | A' | 1385 | 1317 | 26.09 | |||
5 | A' | 1280 | 1218 | 34.85 | |||
6 | A' | 1101 | 1047 | 82.32 | |||
7 | A' | 833 | 792 | 15.78 | |||
8 | A' | 674 | 641 | 20.12 | |||
9 | A' | 199 | 189 | 1.57 | |||
10 | A" | 925 | 880 | 0.37 | |||
11 | A" | 783 | 744 | 41.42 | |||
12 | A" | 468 | 445 | 6.63 |
A | B | C |
---|---|---|
0.55847 | 0.12432 | 0.10169 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.861 | 0.000 |
C2 | 1.244 | 0.421 | 0.000 |
Cl3 | -1.373 | -0.167 | 0.000 |
F4 | 1.553 | -0.870 | 0.000 |
H5 | -0.193 | 1.915 | 0.000 |
H6 | 2.096 | 1.075 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3193 | 1.7156 | 2.3259 | 1.0716 | 2.1069 | C2 | 1.3193 | 2.6819 | 1.3276 | 2.0728 | 1.0748 | Cl3 | 1.7156 | 2.6819 | 3.0092 | 2.3940 | 3.6849 | F4 | 2.3259 | 1.3276 | 3.0092 | 3.2873 | 2.0200 | H5 | 1.0716 | 2.0728 | 2.3940 | 3.2873 | 2.4379 | H6 | 2.1069 | 1.0748 | 3.6849 | 2.0200 | 2.4379 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 122.978 | C1 | C2 | H6 | 122.977 | |
C2 | C1 | Cl3 | 123.657 | C2 | C1 | H5 | 119.857 | |
Cl3 | C1 | H5 | 116.486 | F4 | C2 | H6 | 114.045 |