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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -3168.207366 |
Energy at 298.15K | -3168.212076 |
HF Energy | -3167.429022 |
Nuclear repulsion energy | 323.692997 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3179 | 3179 | ||||
2 | A | 1362 | 1362 | ||||
3 | A | 1250 | 1250 | ||||
4 | A | 1146 | 1146 | ||||
5 | A | 801 | 801 | ||||
6 | A | 681 | 681 | ||||
7 | A | 427 | 427 | ||||
8 | A | 324 | 324 | ||||
9 | A | 229 | 229 |
A | B | C |
---|---|---|
0.21645 | 0.06810 | 0.05354 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.552 | 0.464 | 0.415 |
Br2 | -1.191 | -0.190 | -0.028 |
Cl3 | 1.822 | -0.675 | -0.067 |
F4 | 0.753 | 1.637 | -0.205 |
H5 | 0.610 | 0.599 | 1.493 |
C1 | Br2 | Cl3 | F4 | H5 | |
---|---|---|---|---|---|
C1 | 1.9138 | 1.7727 | 1.3411 | 1.0881 | Br2 | 1.9138 | 3.0517 | 2.6728 | 2.4858 | Cl3 | 1.7727 | 3.0517 | 2.5505 | 2.3510 | F4 | 1.3411 | 2.6728 | 2.5505 | 1.9951 | H5 | 1.0881 | 2.4858 | 2.3510 | 1.9951 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 111.689 | Br2 | C1 | F4 | 109.134 | |
Br2 | C1 | H5 | 108.663 | Cl3 | C1 | F4 | 109.206 | |
Cl3 | C1 | H5 | 108.136 | F4 | C1 | H5 | 109.997 |