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 | -177.351865 |
Energy at 298.15K | |
HF Energy | -176.880058 |
Nuclear repulsion energy | 67.032248 |
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 | 3196 | ||||
2 | A' | 3229 | 3134 | ||||
3 | A' | 3195 | 3101 | ||||
4 | A' | 1726 | 1675 | ||||
5 | A' | 1447 | 1404 | ||||
6 | A' | 1348 | 1309 | ||||
7 | A' | 1191 | 1156 | ||||
8 | A' | 953 | 925 | ||||
9 | A' | 480 | 466 | ||||
10 | A" | 950 | 922 | ||||
11 | A" | 845 | 820 | ||||
12 | A" | 719 | 698 |
A | B | C |
---|---|---|
2.14208 | 0.34942 | 0.30041 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.441 | 0.000 |
C2 | 1.194 | -0.150 | 0.000 |
F3 | -1.152 | -0.276 | 0.000 |
H4 | -0.185 | 1.513 | 0.000 |
H5 | 1.291 | -1.232 | 0.000 |
H6 | 2.094 | 0.457 | 0.000 |
C1 | C2 | F3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3323 | 1.3566 | 1.0878 | 2.1134 | 2.0943 | C2 | 1.3323 | 2.3492 | 2.1604 | 1.0865 | 1.0858 | F3 | 1.3566 | 2.3492 | 2.0333 | 2.6234 | 3.3277 | H4 | 1.0878 | 2.1604 | 2.0333 | 3.1169 | 2.5120 | H5 | 2.1134 | 1.0865 | 2.6234 | 3.1169 | 1.8705 | H6 | 2.0943 | 1.0858 | 3.3277 | 2.5120 | 1.8705 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.455 | C1 | C2 | H6 | 119.670 | |
C2 | C1 | F3 | 121.770 | C2 | C1 | H4 | 126.127 | |
F3 | C1 | H4 | 112.103 | H5 | C2 | H6 | 118.875 |