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 | -636.045150 |
Energy at 298.15K | -636.047135 |
HF Energy | -635.692940 |
Nuclear repulsion energy | 135.376295 |
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 | 3143 | 5.83 | |||
2 | A' | 3291 | 3127 | 1.44 | |||
3 | A' | 1690 | 1606 | 10.81 | |||
4 | A' | 1348 | 1281 | 0.39 | |||
5 | A' | 1260 | 1198 | 6.90 | |||
6 | A' | 1072 | 1018 | 91.71 | |||
7 | A' | 814 | 773 | 42.23 | |||
8 | A' | 418 | 397 | 2.08 | |||
9 | A' | 263 | 250 | 9.43 | |||
10 | A" | 945 | 898 | 83.15 | |||
11 | A" | 808 | 768 | 11.21 | |||
12 | A" | 261 | 248 | 4.51 |
A | B | C |
---|---|---|
1.74434 | 0.07619 | 0.07300 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.489 | 0.000 |
C2 | 1.061 | -0.327 | 0.000 |
Cl3 | -1.689 | -0.185 | 0.000 |
F4 | 2.359 | 0.224 | 0.000 |
H5 | 0.055 | 1.569 | 0.000 |
H6 | 1.061 | -1.411 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3385 | 1.8183 | 2.3739 | 1.0822 | 2.1755 | C2 | 1.3385 | 2.7538 | 1.4103 | 2.1472 | 1.0835 | Cl3 | 1.8183 | 2.7538 | 4.0688 | 2.4733 | 3.0107 | F4 | 2.3739 | 1.4103 | 4.0688 | 2.6685 | 2.0878 | H5 | 1.0822 | 2.1472 | 2.4733 | 2.6685 | 3.1455 | H6 | 2.1755 | 1.0835 | 3.0107 | 2.0878 | 3.1455 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 119.426 | C1 | C2 | H6 | 127.538 | |
C2 | C1 | Cl3 | 120.708 | C2 | C1 | H5 | 124.667 | |
Cl3 | C1 | H5 | 114.625 | F4 | C2 | H6 | 113.036 |