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 | -380.393597 |
Energy at 298.15K | -380.398795 |
HF Energy | -379.511717 |
Nuclear repulsion energy | 190.824187 |
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 | 3523 | 3348 | 16.48 | |||
2 | A1 | 1395 | 1326 | 250.44 | |||
3 | A1 | 887 | 843 | 291.31 | |||
4 | A1 | 687 | 653 | 110.13 | |||
5 | A1 | 453 | 430 | 1.64 | |||
6 | A2 | 147 | 139 | 0.00 | |||
7 | E | 3658 | 3476 | 51.52 | |||
7 | E | 3658 | 3476 | 51.52 | |||
8 | E | 1736 | 1649 | 36.92 | |||
8 | E | 1736 | 1649 | 36.92 | |||
9 | E | 1269 | 1206 | 384.25 | |||
9 | E | 1269 | 1206 | 384.25 | |||
10 | E | 833 | 792 | 0.37 | |||
10 | E | 833 | 792 | 0.37 | |||
11 | E | 451 | 429 | 1.19 | |||
11 | E | 451 | 429 | 1.19 | |||
12 | E | 278 | 264 | 10.75 | |||
12 | E | 278 | 264 | 10.75 |
A | B | C |
---|---|---|
0.16162 | 0.15517 | 0.15517 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 1.464 |
B2 | 0.000 | 0.000 | -0.215 |
F3 | 0.000 | 1.335 | -0.541 |
F4 | 1.156 | -0.667 | -0.541 |
F5 | -1.156 | -0.667 | -0.541 |
H6 | 0.000 | -0.953 | 1.811 |
H7 | 0.826 | 0.477 | 1.811 |
H8 | -0.826 | 0.477 | 1.811 |
N1 | B2 | F3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.6792 | 2.4084 | 2.4084 | 2.4084 | 1.0145 | 1.0145 | 1.0145 | B2 | 1.6792 | 1.3740 | 1.3740 | 1.3740 | 2.2392 | 2.2392 | 2.2392 | F3 | 2.4084 | 1.3740 | 2.3121 | 2.3121 | 3.2811 | 2.6359 | 2.6359 | F4 | 2.4084 | 1.3740 | 2.3121 | 2.3121 | 2.6359 | 2.6359 | 3.2811 | F5 | 2.4084 | 1.3740 | 2.3121 | 2.3121 | 2.6359 | 3.2811 | 2.6359 | H6 | 1.0145 | 2.2392 | 3.2811 | 2.6359 | 2.6359 | 1.6512 | 1.6512 | H7 | 1.0145 | 2.2392 | 2.6359 | 2.6359 | 3.2811 | 1.6512 | 1.6512 | H8 | 1.0145 | 2.2392 | 2.6359 | 3.2811 | 2.6359 | 1.6512 | 1.6512 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | B2 | F3 | 103.701 | N1 | B2 | F4 | 103.701 | |
N1 | B2 | F5 | 103.701 | B2 | N1 | H6 | 109.996 | |
B2 | N1 | H7 | 109.996 | B2 | N1 | H8 | 109.996 | |
F3 | B2 | F4 | 114.573 | F3 | B2 | F5 | 114.573 | |
F4 | B2 | F5 | 114.573 | H6 | N1 | H7 | 108.941 | |
H6 | N1 | H8 | 108.941 | H7 | N1 | H8 | 108.941 |