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 | -177.318609 |
Energy at 298.15K | |
HF Energy | -176.880832 |
Nuclear repulsion energy | 67.296170 |
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' | 3342 | 3137 | 3.04 | |||
2 | A' | 3282 | 3080 | 9.36 | |||
3 | A' | 3244 | 3045 | 0.64 | |||
4 | A' | 1775 | 1666 | 78.91 | |||
5 | A' | 1467 | 1377 | 5.17 | |||
6 | A' | 1370 | 1286 | 0.73 | |||
7 | A' | 1214 | 1140 | 87.26 | |||
8 | A' | 970 | 911 | 31.67 | |||
9 | A' | 488 | 458 | 4.52 | |||
10 | A" | 977 | 917 | 34.54 | |||
11 | A" | 875 | 821 | 48.13 | |||
12 | A" | 738 | 693 | 0.12 |
A | B | C |
---|---|---|
2.16101 | 0.35214 | 0.30280 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.439 | 0.000 |
C2 | 1.189 | -0.147 | 0.000 |
F3 | -1.147 | -0.277 | 0.000 |
H4 | -0.187 | 1.507 | 0.000 |
H5 | 1.289 | -1.225 | 0.000 |
H6 | 2.086 | 0.460 | 0.000 |
C1 | C2 | F3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3255 | 1.3520 | 1.0843 | 2.1045 | 2.0858 | C2 | 1.3255 | 2.3398 | 2.1512 | 1.0831 | 1.0824 | F3 | 1.3520 | 2.3398 | 2.0258 | 2.6136 | 3.3156 | H4 | 1.0843 | 2.1512 | 2.0258 | 3.1049 | 2.5021 | H5 | 2.1045 | 1.0831 | 2.6136 | 3.1049 | 1.8641 | H6 | 2.0858 | 1.0824 | 3.3156 | 2.5021 | 1.8641 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.473 | C1 | C2 | H6 | 119.711 | |
C2 | C1 | F3 | 121.826 | C2 | C1 | H4 | 126.137 | |
F3 | C1 | H4 | 112.037 | H5 | C2 | H6 | 118.816 |