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 | -177.395190 |
Energy at 298.15K | |
HF Energy | -176.893825 |
Nuclear repulsion energy | 66.882307 |
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' | 3301 | 3179 | ||||
2 | A' | 3227 | 3108 | ||||
3 | A' | 3190 | 3072 | ||||
4 | A' | 1712 | 1649 | ||||
5 | A' | 1413 | 1361 | ||||
6 | A' | 1324 | 1276 | ||||
7 | A' | 1178 | 1135 | ||||
8 | A' | 941 | 906 | ||||
9 | A' | 474 | 456 | ||||
10 | A" | 951 | 916 | ||||
11 | A" | 846 | 815 | ||||
12 | A" | 720 | 693 |
A | B | C |
---|---|---|
2.14567 | 0.34701 | 0.29870 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.436 | 0.000 |
C2 | 1.199 | -0.168 | 0.000 |
F3 | -1.158 | -0.257 | 0.000 |
H4 | -0.159 | 1.520 | 0.000 |
H5 | 1.284 | -1.259 | 0.000 |
H6 | 2.105 | 0.444 | 0.000 |
C1 | C2 | F3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3421 | 1.3493 | 1.0963 | 2.1262 | 2.1051 | C2 | 1.3421 | 2.3584 | 2.1666 | 1.0947 | 1.0937 | F3 | 1.3493 | 2.3584 | 2.0388 | 2.6394 | 3.3375 | H4 | 1.0963 | 2.1666 | 2.0388 | 3.1318 | 2.5069 | H5 | 2.1262 | 1.0947 | 2.6394 | 3.1318 | 1.8911 | H6 | 2.1051 | 1.0937 | 3.3375 | 2.5069 | 1.8911 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.178 | C1 | C2 | H6 | 119.241 | |
C2 | C1 | F3 | 122.387 | C2 | C1 | H4 | 125.068 | |
F3 | C1 | H4 | 112.545 | H5 | C2 | H6 | 119.581 |