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 | -276.376771 |
Energy at 298.15K | -276.379172 |
HF Energy | -275.739225 |
Nuclear repulsion energy | 113.401906 |
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 | 3362 | 3132 | 5.28 | |||
2 | A1 | 1824 | 1699 | 52.61 | |||
3 | A1 | 1314 | 1225 | 35.32 | |||
4 | A1 | 1047 | 975 | 72.95 | |||
5 | A1 | 239 | 222 | 2.51 | |||
6 | A2 | 853 | 795 | 0.00 | |||
7 | A2 | 501 | 467 | 0.00 | |||
8 | B1 | 792 | 738 | 48.25 | |||
9 | B2 | 3339 | 3110 | 4.52 | |||
10 | B2 | 1440 | 1342 | 35.94 | |||
11 | B2 | 1169 | 1089 | 109.87 | |||
12 | B2 | 775 | 722 | 32.02 |
A | B | C |
---|---|---|
0.69709 | 0.19637 | 0.15321 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.665 | 0.581 |
C2 | 0.000 | -0.665 | 0.581 |
F3 | 0.000 | 1.386 | -0.552 |
F4 | 0.000 | -1.386 | -0.552 |
H5 | 0.000 | 1.248 | 1.487 |
H6 | 0.000 | -1.248 | 1.487 |
C1 | C2 | F3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3299 | 1.3433 | 2.3433 | 1.0772 | 2.1166 | C2 | 1.3299 | 2.3433 | 1.3433 | 2.1166 | 1.0772 | F3 | 1.3433 | 2.3433 | 2.7721 | 2.0436 | 3.3311 | F4 | 2.3433 | 1.3433 | 2.7721 | 3.3311 | 2.0436 | H5 | 1.0772 | 2.1166 | 2.0436 | 3.3311 | 2.4964 | H6 | 2.1166 | 1.0772 | 3.3311 | 2.0436 | 2.4964 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 122.466 | C1 | C2 | H6 | 122.783 | |
C2 | C1 | F3 | 122.466 | C2 | C1 | H5 | 122.783 | |
F3 | C1 | H5 | 114.752 | F4 | C2 | H6 | 114.752 |