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 | -177.371679 |
Energy at 298.15K | |
HF Energy | -176.896205 |
Nuclear repulsion energy | 67.297927 |
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' | 3384 | 3152 | 2.40 | |||
2 | A' | 3329 | 3101 | 5.97 | |||
3 | A' | 3278 | 3054 | 0.53 | |||
4 | A' | 1765 | 1645 | 91.90 | |||
5 | A' | 1464 | 1364 | 7.48 | |||
6 | A' | 1368 | 1274 | 0.61 | |||
7 | A' | 1197 | 1115 | 98.16 | |||
8 | A' | 962 | 896 | 44.01 | |||
9 | A' | 488 | 455 | 4.70 | |||
10 | A" | 969 | 903 | 48.41 | |||
11 | A" | 874 | 814 | 48.20 | |||
12 | A" | 729 | 679 | 2.55 |
A | B | C |
---|---|---|
2.15302 | 0.35239 | 0.30283 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.442 | 0.000 |
C2 | 1.190 | -0.142 | 0.000 |
F3 | -1.146 | -0.285 | 0.000 |
H4 | -0.196 | 1.502 | 0.000 |
H5 | 1.291 | -1.214 | 0.000 |
H6 | 2.075 | 0.470 | 0.000 |
C1 | C2 | F3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3254 | 1.3566 | 1.0778 | 2.1001 | 2.0756 | C2 | 1.3254 | 2.3398 | 2.1499 | 1.0771 | 1.0766 | F3 | 1.3566 | 2.3398 | 2.0233 | 2.6081 | 3.3083 | H4 | 1.0778 | 2.1499 | 2.0233 | 3.0965 | 2.4945 | H5 | 2.1001 | 1.0771 | 2.6081 | 3.0965 | 1.8581 | H6 | 2.0756 | 1.0766 | 3.3083 | 2.4945 | 1.8581 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.538 | C1 | C2 | H6 | 119.208 | |
C2 | C1 | F3 | 121.473 | C2 | C1 | H4 | 126.605 | |
F3 | C1 | H4 | 111.922 | H5 | C2 | H6 | 119.254 |