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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -429.891551 |
Energy at 298.15K | -429.892728 |
HF Energy | -428.658343 |
Nuclear repulsion energy | 231.378867 |
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 | 2202 | 2095 | 61.30 | |||
2 | A1 | 1262 | 1201 | 328.50 | |||
3 | A1 | 822 | 782 | 3.85 | |||
4 | A1 | 530 | 504 | 6.15 | |||
5 | E | 1236 | 1176 | 319.97 | |||
5 | E | 1236 | 1176 | 319.97 | |||
6 | E | 631 | 601 | 0.50 | |||
6 | E | 631 | 601 | 0.50 | |||
7 | E | 469 | 446 | 2.95 | |||
7 | E | 469 | 446 | 2.95 | |||
8 | E | 189 | 180 | 6.79 | |||
8 | E | 189 | 180 | 6.79 |
A | B | C |
---|---|---|
0.19019 | 0.09791 | 0.09791 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.293 |
C2 | 0.000 | 0.000 | 1.126 |
N3 | 0.000 | 0.000 | 2.354 |
F4 | 0.000 | 1.328 | -0.795 |
F5 | 1.150 | -0.664 | -0.795 |
F6 | -1.150 | -0.664 | -0.795 |
C1 | C2 | N3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.4189 | 2.6468 | 1.4195 | 1.4195 | 1.4195 | C2 | 1.4189 | 1.2278 | 2.3354 | 2.3354 | 2.3354 | N3 | 2.6468 | 1.2278 | 3.4175 | 3.4175 | 3.4175 | F4 | 1.4195 | 2.3354 | 3.4175 | 2.2995 | 2.2995 | F5 | 1.4195 | 2.3354 | 3.4175 | 2.2995 | 2.2995 | F6 | 1.4195 | 2.3354 | 3.4175 | 2.2995 | 2.2995 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 180.000 | C2 | C1 | F4 | 110.725 | |
C2 | C1 | F5 | 110.725 | C2 | C1 | F6 | 110.725 | |
F4 | C1 | F5 | 108.189 | F4 | C1 | F6 | 108.189 | |
F5 | C1 | F6 | 108.189 |