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 | -380.771488 |
Energy at 298.15K | -380.776783 |
HF Energy | -379.571699 |
Nuclear repulsion energy | 191.897229 |
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 | 3496 | 3345 | 0.00 | |||
2 | A1 | 1343 | 1286 | 0.00 | |||
3 | A1 | 911 | 872 | 0.00 | |||
4 | A1 | 692 | 662 | 0.00 | |||
5 | A1 | 462 | 442 | 0.00 | |||
6 | A2 | 175 | 167 | 0.00 | |||
7 | E | 3615 | 3459 | 0.00 | |||
7 | E | 3614 | 3459 | 0.00 | |||
8 | E | 1673 | 1601 | 0.00 | |||
8 | E | 1671 | 1599 | 0.00 | |||
9 | E | 1288 | 1232 | 0.00 | |||
9 | E | 1288 | 1232 | 0.00 | |||
10 | E | 819 | 784 | 0.00 | |||
10 | E | 819 | 784 | 0.00 | |||
11 | E | 457 | 438 | 0.00 | |||
11 | E | 457 | 437 | 0.00 | |||
12 | E | 284 | 272 | 0.00 | |||
12 | E | 283 | 271 | 0.00 |
A | B | C |
---|---|---|
0.16431 | 0.15653 | 0.15653 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 1.461 |
B2 | 0.000 | 0.000 | -0.211 |
F3 | 0.000 | 1.324 | -0.541 |
F4 | 1.146 | -0.662 | -0.541 |
F5 | -1.146 | -0.662 | -0.541 |
H6 | 0.000 | -0.950 | 1.812 |
H7 | 0.823 | 0.475 | 1.812 |
H8 | -0.823 | 0.475 | 1.812 |
N1 | B2 | F3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.6724 | 2.4004 | 2.4004 | 2.4004 | 1.0130 | 1.0130 | 1.0130 | B2 | 1.6724 | 1.3642 | 1.3642 | 1.3642 | 2.2353 | 2.2353 | 2.2353 | F3 | 2.4004 | 1.3642 | 2.2927 | 2.2927 | 3.2725 | 2.6335 | 2.6335 | F4 | 2.4004 | 1.3642 | 2.2927 | 2.2927 | 2.6335 | 2.6335 | 3.2725 | F5 | 2.4004 | 1.3642 | 2.2927 | 2.2927 | 2.6335 | 3.2725 | 2.6335 | H6 | 1.0130 | 2.2353 | 3.2725 | 2.6335 | 2.6335 | 1.6459 | 1.6459 | H7 | 1.0130 | 2.2353 | 2.6335 | 2.6335 | 3.2725 | 1.6459 | 1.6459 | H8 | 1.0130 | 2.2353 | 2.6335 | 3.2725 | 2.6335 | 1.6459 | 1.6459 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | B2 | F3 | 104.000 | N1 | B2 | F4 | 104.000 | |
N1 | B2 | F5 | 104.000 | B2 | N1 | H6 | 110.266 | |
B2 | N1 | H7 | 110.266 | B2 | N1 | H8 | 110.266 | |
F3 | B2 | F4 | 114.344 | F3 | B2 | F5 | 114.344 | |
F4 | B2 | F5 | 114.344 | H6 | N1 | H7 | 108.665 | |
H6 | N1 | H8 | 108.665 | H7 | N1 | H8 | 108.665 |