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 | -176.239455 |
Energy at 298.15K | |
HF Energy | -175.918203 |
Nuclear repulsion energy | 66.265373 |
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' | 3255 | 3128 | 5.01 | |||
2 | A' | 3199 | 3075 | 10.59 | |||
3 | A' | 3164 | 3041 | 1.04 | |||
4 | A' | 1712 | 1646 | 52.01 | |||
5 | A' | 1495 | 1437 | 3.02 | |||
6 | A' | 1382 | 1328 | 0.37 | |||
7 | A' | 1186 | 1140 | 42.32 | |||
8 | A' | 957 | 919 | 23.94 | |||
9 | A' | 478 | 459 | 4.29 | |||
10 | A" | 991 | 953 | 31.42 | |||
11 | A" | 923 | 887 | 57.59 | |||
12 | A" | 727 | 699 | 0.08 |
A | B | C |
---|---|---|
2.14933 | 0.33796 | 0.29204 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.441 | 0.000 |
C2 | 1.211 | -0.116 | 0.000 |
F3 | -1.169 | -0.309 | 0.000 |
H4 | -0.187 | 1.511 | 0.000 |
H5 | 1.344 | -1.194 | 0.000 |
H6 | 2.098 | 0.512 | 0.000 |
C1 | C2 | F3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3331 | 1.3888 | 1.0863 | 2.1161 | 2.0988 | C2 | 1.3331 | 2.3883 | 2.1450 | 1.0864 | 1.0859 | F3 | 1.3888 | 2.3883 | 2.0678 | 2.6642 | 3.3682 | H4 | 1.0863 | 2.1450 | 2.0678 | 3.1080 | 2.4934 | H5 | 2.1161 | 1.0864 | 2.6642 | 3.1080 | 1.8650 | H6 | 2.0988 | 1.0859 | 3.3682 | 2.4934 | 1.8650 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.671 | C1 | C2 | H6 | 120.022 | |
C2 | C1 | F3 | 122.662 | C2 | C1 | H4 | 124.583 | |
F3 | C1 | H4 | 112.754 | H5 | C2 | H6 | 118.308 |