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 | -177.322817 |
Energy at 298.15K | |
HF Energy | -176.880585 |
Nuclear repulsion energy | 67.204797 |
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' | 3317 | 3139 | 3.68 | |||
2 | A' | 3255 | 3081 | 9.84 | |||
3 | A' | 3219 | 3047 | 0.80 | |||
4 | A' | 1768 | 1674 | 74.28 | |||
5 | A' | 1460 | 1382 | 5.25 | |||
6 | A' | 1363 | 1290 | 0.58 | |||
7 | A' | 1208 | 1143 | 83.94 | |||
8 | A' | 966 | 914 | 31.46 | |||
9 | A' | 487 | 461 | 4.55 | |||
10 | A" | 971 | 919 | 33.62 | |||
11 | A" | 879 | 832 | 45.87 | |||
12 | A" | 734 | 695 | 0.14 |
A | B | C |
---|---|---|
2.15414 | 0.35130 | 0.30204 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.439 | 0.000 |
C2 | 1.191 | -0.146 | 0.000 |
F3 | -1.148 | -0.278 | 0.000 |
H4 | -0.188 | 1.509 | 0.000 |
H5 | 1.291 | -1.226 | 0.000 |
H6 | 2.089 | 0.462 | 0.000 |
C1 | C2 | F3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3266 | 1.3542 | 1.0864 | 2.1072 | 2.0886 | C2 | 1.3266 | 2.3425 | 2.1542 | 1.0851 | 1.0843 | F3 | 1.3542 | 2.3425 | 2.0291 | 2.6166 | 3.3204 | H4 | 1.0864 | 2.1542 | 2.0291 | 3.1098 | 2.5062 | H5 | 2.1072 | 1.0851 | 2.6166 | 3.1098 | 1.8673 | H6 | 2.0886 | 1.0843 | 3.3204 | 2.5062 | 1.8673 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.470 | C1 | C2 | H6 | 119.732 | |
C2 | C1 | F3 | 121.811 | C2 | C1 | H4 | 126.161 | |
F3 | C1 | H4 | 112.028 | H5 | C2 | H6 | 118.798 |
Electronic state