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 | -380.706681 |
Energy at 298.15K | -380.711898 |
HF Energy | -379.571033 |
Nuclear repulsion energy | 191.051964 |
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 | 3473 | 3366 | 0.00 | |||
2 | A1 | 1339 | 1298 | 0.00 | |||
3 | A1 | 898 | 870 | 0.00 | |||
4 | A1 | 681 | 660 | 0.00 | |||
5 | A1 | 454 | 440 | 0.00 | |||
6 | A2 | 155 | 150 | 0.00 | |||
7 | E | 3600 | 3489 | 0.00 | |||
7 | E | 3600 | 3489 | 0.00 | |||
8 | E | 1664 | 1613 | 0.00 | |||
8 | E | 1663 | 1612 | 0.00 | |||
9 | E | 1275 | 1235 | 0.00 | |||
9 | E | 1275 | 1235 | 0.00 | |||
10 | E | 810 | 785 | 0.00 | |||
10 | E | 810 | 785 | 0.00 | |||
11 | E | 451 | 437 | 0.00 | |||
11 | E | 451 | 437 | 0.00 | |||
12 | E | 279 | 271 | 0.00 | |||
12 | E | 278 | 270 | 0.00 |
A | B | C |
---|---|---|
0.16288 | 0.15507 | 0.15507 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 1.468 |
B2 | 0.000 | 0.000 | -0.214 |
F3 | 0.000 | 1.330 | -0.544 |
F4 | 1.151 | -0.665 | -0.544 |
F5 | -1.151 | -0.665 | -0.544 |
H6 | 0.000 | -0.952 | 1.823 |
H7 | 0.824 | 0.476 | 1.823 |
H8 | -0.824 | 0.476 | 1.823 |
N1 | B2 | F3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.6822 | 2.4115 | 2.4115 | 2.4115 | 1.0154 | 1.0154 | 1.0154 | B2 | 1.6822 | 1.3699 | 1.3699 | 1.3699 | 2.2480 | 2.2480 | 2.2480 | F3 | 2.4115 | 1.3699 | 2.3030 | 2.3030 | 3.2868 | 2.6472 | 2.6472 | F4 | 2.4115 | 1.3699 | 2.3030 | 2.3030 | 2.6472 | 2.6472 | 3.2868 | F5 | 2.4115 | 1.3699 | 2.3030 | 2.3030 | 2.6472 | 3.2868 | 2.6472 | H6 | 1.0154 | 2.2480 | 3.2868 | 2.6472 | 2.6472 | 1.6481 | 1.6481 | H7 | 1.0154 | 2.2480 | 2.6472 | 2.6472 | 3.2868 | 1.6481 | 1.6481 | H8 | 1.0154 | 2.2480 | 2.6472 | 3.2868 | 2.6472 | 1.6481 | 1.6481 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | B2 | F3 | 103.924 | N1 | B2 | F4 | 103.924 | |
N1 | B2 | F5 | 103.924 | B2 | N1 | H6 | 110.434 | |
B2 | N1 | H7 | 110.434 | B2 | N1 | H8 | 110.434 | |
F3 | B2 | F4 | 114.402 | F3 | B2 | F5 | 114.402 | |
F4 | B2 | F5 | 114.402 | H6 | N1 | H7 | 108.491 | |
H6 | N1 | H8 | 108.491 | H7 | N1 | H8 | 108.491 |