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 | -429.624987 |
Energy at 298.15K | -429.626175 |
HF Energy | -428.584292 |
Nuclear repulsion energy | 230.990634 |
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 | 2196 | 2087 | 66.21 | |||
2 | A1 | 1267 | 1204 | 353.04 | |||
3 | A1 | 821 | 781 | 3.62 | |||
4 | A1 | 531 | 505 | 6.83 | |||
5 | E | 1251 | 1189 | 343.49 | |||
5 | E | 1251 | 1189 | 343.49 | |||
6 | E | 635 | 604 | 0.96 | |||
6 | E | 635 | 604 | 0.96 | |||
7 | E | 474 | 450 | 2.74 | |||
7 | E | 474 | 450 | 2.74 | |||
8 | E | 190 | 181 | 6.18 | |||
8 | E | 190 | 181 | 6.18 |
A | B | C |
---|---|---|
0.18937 | 0.09765 | 0.09765 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.295 |
C2 | 0.000 | 0.000 | 1.127 |
N3 | 0.000 | 0.000 | 2.356 |
F4 | 0.000 | 1.328 | -0.796 |
F5 | 1.150 | -0.664 | -0.796 |
F6 | -1.150 | -0.664 | -0.796 |
C1 | C2 | N3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.4215 | 2.6508 | 1.4192 | 1.4192 | 1.4192 | C2 | 1.4215 | 1.2293 | 2.3366 | 2.3366 | 2.3366 | N3 | 2.6508 | 1.2293 | 3.4202 | 3.4202 | 3.4202 | F4 | 1.4192 | 2.3366 | 3.4202 | 2.2997 | 2.2997 | F5 | 1.4192 | 2.3366 | 3.4202 | 2.2997 | 2.2997 | F6 | 1.4192 | 2.3366 | 3.4202 | 2.2997 | 2.2997 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 180.000 | C2 | C1 | F4 | 110.681 | |
C2 | C1 | F5 | 110.681 | C2 | C1 | F6 | 110.681 | |
F4 | C1 | F5 | 108.235 | F4 | C1 | F6 | 108.235 | |
F5 | C1 | F6 | 108.235 |
Electronic state