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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -7253.819841 |
Energy at 298.15K | -7253.819346 |
HF Energy | -7252.976982 |
Nuclear repulsion energy | 460.364745 |
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 | 1091 | 1029 | 590.51 | |||
2 | A1 | 741 | 699 | 61.63 | |||
3 | A1 | 284 | 268 | 0.20 | |||
4 | E | 1260 | 1189 | 241.70 | |||
4 | E | 1260 | 1189 | 241.70 | |||
5 | E | 533 | 503 | 1.87 | |||
5 | E | 533 | 503 | 1.87 | |||
6 | E | 272 | 256 | 0.03 | |||
6 | E | 272 | 256 | 0.03 |
A | B | C |
---|---|---|
0.18780 | 0.04983 | 0.04983 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.207 |
I2 | 0.000 | 0.000 | 0.982 |
F3 | 0.000 | 1.257 | -1.659 |
F4 | 1.088 | -0.628 | -1.659 |
F5 | -1.088 | -0.628 | -1.659 |
C1 | I2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
C1 | 2.1892 | 1.3353 | 1.3353 | 1.3353 | I2 | 2.1892 | 2.9246 | 2.9246 | 2.9246 | F3 | 1.3353 | 2.9246 | 2.1765 | 2.1765 | F4 | 1.3353 | 2.9246 | 2.1765 | 2.1765 | F5 | 1.3353 | 2.9246 | 2.1765 | 2.1765 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
I2 | C1 | F3 | 109.769 | I2 | C1 | F4 | 109.769 | |
I2 | C1 | F5 | 109.769 | F3 | C1 | F4 | 109.171 | |
F3 | C1 | F5 | 109.171 | F4 | C1 | F5 | 109.171 |