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 | -636.058118 |
Energy at 298.15K | -636.060192 |
HF Energy | -635.715748 |
Nuclear repulsion energy | 139.239644 |
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' | 3280 | 3166 | 10.84 | |||
2 | A' | 3248 | 3136 | 5.12 | |||
3 | A' | 1645 | 1588 | 34.93 | |||
4 | A' | 1349 | 1302 | 16.43 | |||
5 | A' | 1231 | 1188 | 6.66 | |||
6 | A' | 977 | 943 | 82.99 | |||
7 | A' | 737 | 711 | 10.20 | |||
8 | A' | 596 | 576 | 21.11 | |||
9 | A' | 186 | 179 | 2.10 | |||
10 | A" | 823 | 795 | 0.00 | |||
11 | A" | 742 | 717 | 64.27 | |||
12 | A" | 415 | 401 | 10.65 |
A | B | C |
---|---|---|
0.49910 | 0.11402 | 0.09282 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.913 | 0.000 |
C2 | 1.286 | 0.487 | 0.000 |
Cl3 | -1.433 | -0.208 | 0.000 |
F4 | 1.638 | -0.887 | 0.000 |
H5 | -0.249 | 1.973 | 0.000 |
H6 | 2.156 | 1.142 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3544 | 1.8192 | 2.4331 | 1.0889 | 2.1685 | C2 | 1.3544 | 2.8060 | 1.4179 | 2.1361 | 1.0895 | Cl3 | 1.8192 | 2.8060 | 3.1449 | 2.4816 | 3.8348 | F4 | 2.4331 | 1.4179 | 3.1449 | 3.4257 | 2.0937 | H5 | 1.0889 | 2.1361 | 2.4816 | 3.4257 | 2.5446 | H6 | 2.1685 | 1.0895 | 3.8348 | 2.0937 | 2.5446 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 122.706 | C1 | C2 | H6 | 124.718 | |
C2 | C1 | Cl3 | 123.645 | C2 | C1 | H5 | 121.534 | |
Cl3 | C1 | H5 | 114.821 | F4 | C2 | H6 | 112.576 |