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 | -276.362260 |
Energy at 298.15K | -276.364762 |
HF Energy | -275.737904 |
Nuclear repulsion energy | 117.101059 |
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 | 3244 | 3081 | 4.22 | |||
2 | A1 | 1836 | 1744 | 226.45 | |||
3 | A1 | 1445 | 1372 | 2.26 | |||
4 | A1 | 954 | 906 | 71.02 | |||
5 | A1 | 545 | 517 | 5.32 | |||
6 | A2 | 739 | 702 | 0.00 | |||
7 | B1 | 822 | 780 | 78.85 | |||
8 | B1 | 616 | 585 | 5.30 | |||
9 | B2 | 3344 | 3176 | 0.00 | |||
10 | B2 | 1390 | 1320 | 214.90 | |||
11 | B2 | 991 | 941 | 12.80 | |||
12 | B2 | 439 | 417 | 1.11 |
A | B | C |
---|---|---|
0.36062 | 0.34597 | 0.17657 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.376 |
C2 | 0.000 | 0.000 | 0.050 |
H3 | 0.000 | 0.936 | 1.906 |
H4 | 0.000 | -0.936 | 1.906 |
F5 | 0.000 | 1.092 | -0.687 |
F6 | 0.000 | -1.092 | -0.687 |
C1 | C2 | H3 | H4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3257 | 1.0756 | 1.0756 | 2.3341 | 2.3341 | C2 | 1.3257 | 2.0782 | 2.0782 | 1.3177 | 1.3177 | H3 | 1.0756 | 2.0782 | 1.8721 | 2.5973 | 3.2917 | H4 | 1.0756 | 2.0782 | 1.8721 | 3.2917 | 2.5973 | F5 | 2.3341 | 1.3177 | 2.5973 | 3.2917 | 2.1845 | F6 | 2.3341 | 1.3177 | 3.2917 | 2.5973 | 2.1845 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 124.015 | C1 | C2 | F6 | 124.015 | |
C2 | C1 | H3 | 119.511 | C2 | C1 | H4 | 119.511 | |
H3 | C1 | H4 | 120.979 | F5 | C2 | F6 | 111.971 |