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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -276.680898 |
Energy at 298.15K | -276.683461 |
HF Energy | -275.849862 |
Nuclear repulsion energy | 118.026458 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3228 | 3084 | 5.79 | |||
2 | A1 | 1811 | 1730 | 276.59 | |||
3 | A1 | 1437 | 1373 | 3.60 | |||
4 | A1 | 956 | 913 | 72.29 | |||
5 | A1 | 561 | 536 | 5.01 | |||
6 | A2 | 737 | 704 | 0.00 | |||
7 | B1 | 845 | 808 | 70.59 | |||
8 | B1 | 642 | 613 | 0.70 | |||
9 | B2 | 3333 | 3184 | 0.17 | |||
10 | B2 | 1372 | 1311 | 220.17 | |||
11 | B2 | 985 | 941 | 16.08 | |||
12 | B2 | 444 | 424 | 0.99 |
A | B | C |
---|---|---|
0.36819 | 0.34970 | 0.17935 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.372 |
C2 | 0.000 | 0.000 | 0.050 |
H3 | 0.000 | 0.933 | 1.896 |
H4 | 0.000 | -0.933 | 1.896 |
F5 | 0.000 | 1.080 | -0.685 |
F6 | 0.000 | -1.080 | -0.685 |
C1 | C2 | H3 | H4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3217 | 1.0698 | 1.0698 | 2.3231 | 2.3231 | C2 | 1.3217 | 2.0678 | 2.0678 | 1.3064 | 1.3064 | H3 | 1.0698 | 2.0678 | 1.8655 | 2.5848 | 3.2727 | H4 | 1.0698 | 2.0678 | 1.8655 | 3.2727 | 2.5848 | F5 | 2.3231 | 1.3064 | 2.5848 | 3.2727 | 2.1599 | F6 | 2.3231 | 1.3064 | 3.2727 | 2.5848 | 2.1599 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 124.244 | C1 | C2 | F6 | 124.244 | |
C2 | C1 | H3 | 119.316 | C2 | C1 | H4 | 119.316 | |
H3 | C1 | H4 | 121.368 | F5 | C2 | F6 | 111.513 |