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 | -378.717114 |
Energy at 298.15K | |
HF Energy | -378.543790 |
Nuclear repulsion energy | 189.277722 |
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 | 3397 | 3397 | 12.82 | |||
2 | A1 | 1425 | 1425 | 255.80 | |||
3 | A1 | 958 | 958 | 266.84 | |||
4 | A1 | 704 | 704 | 119.39 | |||
5 | A1 | 469 | 469 | 11.33 | |||
6 | A2 | 94i | 94i | 0.00 | |||
7 | E | 3514 | 3514 | 46.78 | |||
7 | E | 3514 | 3514 | 46.77 | |||
8 | E | 1739 | 1739 | 34.90 | |||
8 | E | 1739 | 1739 | 34.91 | |||
9 | E | 1432 | 1432 | 292.43 | |||
9 | E | 1432 | 1432 | 292.41 | |||
10 | E | 885 | 885 | 12.87 | |||
10 | E | 885 | 885 | 12.87 | |||
11 | E | 459 | 459 | 1.79 | |||
11 | E | 459 | 459 | 1.79 | |||
12 | E | 253 | 253 | 13.02 | |||
12 | E | 253 | 253 | 13.02 |
A | B | C |
---|---|---|
0.15914 | 0.15268 | 0.15268 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 1.478 |
B2 | 0.000 | 0.000 | -0.213 |
F3 | 0.000 | 1.345 | -0.546 |
F4 | 1.165 | -0.672 | -0.546 |
F5 | -1.165 | -0.672 | -0.546 |
H6 | 0.000 | -0.968 | 1.819 |
H7 | 0.838 | 0.484 | 1.819 |
H8 | -0.838 | 0.484 | 1.819 |
N1 | B2 | F3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.6914 | 2.4299 | 2.4299 | 2.4299 | 1.0258 | 1.0258 | 1.0258 | B2 | 1.6914 | 1.3854 | 1.3854 | 1.3854 | 2.2507 | 2.2507 | 2.2507 | F3 | 2.4299 | 1.3854 | 2.3295 | 2.3295 | 3.3073 | 2.6523 | 2.6523 | F4 | 2.4299 | 1.3854 | 2.3295 | 2.3295 | 2.6523 | 2.6523 | 3.3073 | F5 | 2.4299 | 1.3854 | 2.3295 | 2.3295 | 2.6523 | 3.3073 | 2.6523 | H6 | 1.0258 | 2.2507 | 3.3073 | 2.6523 | 2.6523 | 1.6759 | 1.6759 | H7 | 1.0258 | 2.2507 | 2.6523 | 2.6523 | 3.3073 | 1.6759 | 1.6759 | H8 | 1.0258 | 2.2507 | 2.6523 | 3.3073 | 2.6523 | 1.6759 | 1.6759 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | B2 | F3 | 103.880 | N1 | B2 | F4 | 103.880 | |
N1 | B2 | F5 | 103.880 | B2 | N1 | H6 | 109.401 | |
B2 | N1 | H7 | 109.401 | B2 | N1 | H8 | 109.401 | |
F3 | B2 | F4 | 114.436 | F3 | B2 | F5 | 114.436 | |
F4 | B2 | F5 | 114.436 | H6 | N1 | H7 | 109.541 | |
H6 | N1 | H8 | 109.541 | H7 | N1 | H8 | 109.541 |