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 | -636.487076 |
Energy at 298.15K | -636.489156 |
HF Energy | -635.868413 |
Nuclear repulsion energy | 139.995191 |
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' | 3291 | 3120 | 5.52 | |||
2 | A' | 3284 | 3113 | 7.30 | |||
3 | A' | 1710 | 1621 | 22.10 | |||
4 | A' | 1354 | 1284 | 0.66 | |||
5 | A' | 1272 | 1205 | 4.57 | |||
6 | A' | 1156 | 1096 | 175.68 | |||
7 | A' | 904 | 857 | 50.24 | |||
8 | A' | 456 | 432 | 1.81 | |||
9 | A' | 275 | 261 | 6.71 | |||
10 | A" | 927 | 878 | 64.20 | |||
11 | A" | 768 | 728 | 6.65 | |||
12 | A" | 271 | 257 | 1.33 |
A | B | C |
---|---|---|
1.80970 | 0.08184 | 0.07830 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.480 | 0.000 |
C2 | 1.021 | -0.366 | 0.000 |
Cl3 | -1.633 | -0.097 | 0.000 |
F4 | 2.285 | 0.095 | 0.000 |
H5 | 0.127 | 1.551 | 0.000 |
H6 | 0.952 | -1.444 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3262 | 1.7323 | 2.3168 | 1.0783 | 2.1462 | C2 | 1.3262 | 2.6684 | 1.3449 | 2.1152 | 1.0797 | Cl3 | 1.7323 | 2.6684 | 3.9228 | 2.4112 | 2.9152 | F4 | 2.3168 | 1.3449 | 3.9228 | 2.6026 | 2.0355 | H5 | 1.0783 | 2.1152 | 2.4112 | 2.6026 | 3.1059 | H6 | 2.1462 | 1.0797 | 2.9152 | 2.0355 | 3.1059 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.303 | C1 | C2 | H6 | 125.960 | |
C2 | C1 | Cl3 | 120.914 | C2 | C1 | H5 | 122.869 | |
Cl3 | C1 | H5 | 116.216 | F4 | C2 | H6 | 113.737 |