Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -276.348385 |
Energy at 298.15K | -276.350876 |
HF Energy | -275.737644 |
Nuclear repulsion energy | 116.974190 |
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 | 3242 | 3062 | 4.15 | |||
2 | A1 | 1833 | 1731 | 224.67 | |||
3 | A1 | 1442 | 1362 | 2.28 | |||
4 | A1 | 951 | 898 | 71.01 | |||
5 | A1 | 543 | 512 | 5.33 | |||
6 | A2 | 737 | 696 | 0.00 | |||
7 | B1 | 814 | 769 | 77.90 | |||
8 | B1 | 609 | 575 | 5.92 | |||
9 | B2 | 3343 | 3157 | 0.00 | |||
10 | B2 | 1387 | 1310 | 214.42 | |||
11 | B2 | 989 | 934 | 12.84 | |||
12 | B2 | 437 | 413 | 1.10 |
A | B | C |
---|---|---|
0.35988 | 0.34516 | 0.17618 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.377 |
C2 | 0.000 | 0.000 | 0.050 |
H3 | 0.000 | 0.936 | 1.907 |
H4 | 0.000 | -0.936 | 1.907 |
F5 | 0.000 | 1.093 | -0.688 |
F6 | 0.000 | -1.093 | -0.688 |
C1 | C2 | H3 | H4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3272 | 1.0759 | 1.0759 | 2.3367 | 2.3367 | C2 | 1.3272 | 2.0799 | 2.0799 | 1.3190 | 1.3190 | H3 | 1.0759 | 2.0799 | 1.8727 | 2.5999 | 3.2946 | H4 | 1.0759 | 2.0799 | 1.8727 | 3.2946 | 2.5999 | F5 | 2.3367 | 1.3190 | 2.5999 | 3.2946 | 2.1864 | F6 | 2.3367 | 1.3190 | 3.2946 | 2.5999 | 2.1864 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 124.023 | C1 | C2 | F6 | 124.023 | |
C2 | C1 | H3 | 119.509 | C2 | C1 | H4 | 119.509 | |
H3 | C1 | H4 | 120.983 | F5 | C2 | F6 | 111.954 |
Electronic state