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 | -177.494500 |
Energy at 298.15K | |
HF Energy | -176.957577 |
Nuclear repulsion energy | 68.116460 |
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' | 3376 | 3376 | 1.10 | |||
2 | A' | 3322 | 3322 | 3.98 | |||
3 | A' | 3272 | 3272 | 1.34 | |||
4 | A' | 1797 | 1797 | 114.00 | |||
5 | A' | 1474 | 1474 | 6.54 | |||
6 | A' | 1386 | 1386 | 1.76 | |||
7 | A' | 1231 | 1231 | 106.49 | |||
8 | A' | 984 | 984 | 40.88 | |||
9 | A' | 501 | 501 | 4.49 | |||
10 | A" | 1021 | 1021 | 29.56 | |||
11 | A" | 951 | 951 | 53.29 | |||
12 | A" | 765 | 765 | 3.29 |
A | B | C |
---|---|---|
2.21879 | 0.36051 | 0.31012 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.430 | 0.000 |
C2 | 1.176 | -0.151 | 0.000 |
F3 | -1.134 | -0.268 | 0.000 |
H4 | -0.177 | 1.490 | 0.000 |
H5 | 1.272 | -1.220 | 0.000 |
H6 | 2.057 | 0.460 | 0.000 |
C1 | C2 | F3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3116 | 1.3318 | 1.0739 | 2.0834 | 2.0576 | C2 | 1.3116 | 2.3133 | 2.1259 | 1.0734 | 1.0722 | F3 | 1.3318 | 2.3133 | 2.0012 | 2.5879 | 3.2736 | H4 | 1.0739 | 2.1259 | 2.0012 | 3.0722 | 2.4598 | H5 | 2.0834 | 1.0734 | 2.5879 | 3.0722 | 1.8542 | H6 | 2.0576 | 1.0722 | 3.2736 | 2.4598 | 1.8542 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.417 | C1 | C2 | H6 | 119.005 | |
C2 | C1 | F3 | 122.115 | C2 | C1 | H4 | 125.749 | |
F3 | C1 | H4 | 112.136 | H5 | C2 | H6 | 119.578 |