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 | -177.482189 |
Energy at 298.15K | |
HF Energy | -176.954522 |
Nuclear repulsion energy | 68.172981 |
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' | 3378 | 3130 | 1.53 | |||
2 | A' | 3321 | 3077 | 5.97 | |||
3 | A' | 3276 | 3035 | 1.20 | |||
4 | A' | 1806 | 1673 | 110.94 | |||
5 | A' | 1481 | 1372 | 6.16 | |||
6 | A' | 1392 | 1289 | 1.87 | |||
7 | A' | 1241 | 1150 | 104.64 | |||
8 | A' | 990 | 917 | 36.31 | |||
9 | A' | 505 | 468 | 4.67 | |||
10 | A" | 1028 | 952 | 26.50 | |||
11 | A" | 958 | 888 | 57.51 | |||
12 | A" | 771 | 714 | 1.95 |
A | B | C |
---|---|---|
2.23185 | 0.36053 | 0.31039 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.428 | 0.000 |
C2 | 1.176 | -0.153 | 0.000 |
F3 | -1.135 | -0.263 | 0.000 |
H4 | -0.168 | 1.488 | 0.000 |
H5 | 1.271 | -1.222 | 0.000 |
H6 | 2.059 | 0.454 | 0.000 |
C1 | C2 | F3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3114 | 1.3289 | 1.0738 | 2.0826 | 2.0589 | C2 | 1.3114 | 2.3133 | 2.1216 | 1.0731 | 1.0718 | F3 | 1.3289 | 2.3133 | 2.0007 | 2.5898 | 3.2733 | H4 | 1.0738 | 2.1216 | 2.0007 | 3.0688 | 2.4555 | H5 | 2.0826 | 1.0731 | 2.5898 | 3.0688 | 1.8521 | H6 | 2.0589 | 1.0718 | 3.2733 | 2.4555 | 1.8521 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.390 | C1 | C2 | H6 | 119.184 | |
C2 | C1 | F3 | 122.362 | C2 | C1 | H4 | 125.319 | |
F3 | C1 | H4 | 112.318 | H5 | C2 | H6 | 119.427 |