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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -3626.204660 |
Energy at 298.15K | -3626.208166 |
HF Energy | -3625.882331 |
Nuclear repulsion energy | 509.690828 |
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' | 1103 | 1032 | 144.33 | |||
2 | A' | 789 | 738 | 210.47 | |||
3 | A' | 464 | 434 | 2.80 | |||
4 | A' | 327 | 305 | 1.13 | |||
5 | A' | 297 | 278 | 0.36 | |||
6 | A' | 215 | 201 | 0.01 | |||
7 | A" | 804 | 752 | 211.26 | |||
8 | A" | 374 | 350 | 1.56 | |||
9 | A" | 201 | 188 | 0.01 |
A | B | C |
---|---|---|
0.07517 | 0.04733 | 0.03726 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.520 | 0.124 | 0.000 |
Br2 | -1.434 | 0.341 | 0.000 |
F3 | 1.095 | 1.393 | 0.000 |
Cl4 | 1.095 | -0.741 | 1.514 |
Cl5 | 1.095 | -0.741 | -1.514 |
C1 | Br2 | F3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.9660 | 1.3935 | 1.8356 | 1.8356 | Br2 | 1.9660 | 2.7388 | 3.1393 | 3.1393 | F3 | 1.3935 | 2.7388 | 2.6170 | 2.6170 | Cl4 | 1.8356 | 3.1393 | 2.6170 | 3.0273 | Cl5 | 1.8356 | 3.1393 | 2.6170 | 3.0273 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | F3 | 108.007 | Br2 | C1 | Cl4 | 111.286 | |
Br2 | C1 | Cl5 | 111.286 | F3 | C1 | Cl4 | 107.484 | |
F3 | C1 | Cl5 | 107.484 | Cl4 | C1 | Cl5 | 111.092 |