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 | -177.340886 |
Energy at 298.15K | |
HF Energy | -176.879800 |
Nuclear repulsion energy | 66.927088 |
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 | 3151 | ||||
2 | A' | 3234 | 3088 | ||||
3 | A' | 3201 | 3056 | ||||
4 | A' | 1720 | 1642 | ||||
5 | A' | 1445 | 1380 | ||||
6 | A' | 1348 | 1287 | ||||
7 | A' | 1185 | 1131 | ||||
8 | A' | 948 | 905 | ||||
9 | A' | 478 | 456 | ||||
10 | A" | 953 | 910 | ||||
11 | A" | 839 | 801 | ||||
12 | A" | 722 | 689 |
A | B | C |
---|---|---|
2.14203 | 0.34786 | 0.29926 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.441 | 0.000 |
C2 | 1.197 | -0.147 | 0.000 |
F3 | -1.154 | -0.279 | 0.000 |
H4 | -0.189 | 1.512 | 0.000 |
H5 | 1.298 | -1.229 | 0.000 |
H6 | 2.094 | 0.464 | 0.000 |
C1 | C2 | F3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3338 | 1.3599 | 1.0880 | 2.1150 | 2.0944 | C2 | 1.3338 | 2.3547 | 2.1622 | 1.0865 | 1.0857 | F3 | 1.3599 | 2.3547 | 2.0346 | 2.6297 | 3.3321 | H4 | 1.0880 | 2.1622 | 2.0346 | 3.1186 | 2.5121 | H5 | 2.1150 | 1.0865 | 2.6297 | 3.1186 | 1.8712 | H6 | 2.0944 | 1.0857 | 3.3321 | 2.5121 | 1.8712 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.493 | C1 | C2 | H6 | 119.560 | |
C2 | C1 | F3 | 121.890 | C2 | C1 | H4 | 126.152 | |
F3 | C1 | H4 | 111.958 | H5 | C2 | H6 | 118.947 |
Electronic state