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 | -2807.822595 |
Energy at 298.15K | |
HF Energy | -2807.200326 |
Nuclear repulsion energy | 256.489062 |
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' | 3208 | 3043 | ||||
2 | A' | 1339 | 1270 | ||||
3 | A' | 1142 | 1083 | ||||
4 | A' | 716 | 679 | ||||
5 | A' | 570 | 541 | ||||
6 | A' | 316 | 300 | ||||
7 | A" | 1417 | 1344 | ||||
8 | A" | 1196 | 1134 | ||||
9 | A" | 313 | 297 |
A | B | C |
---|---|---|
0.33436 | 0.09487 | 0.07718 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.430 | -0.919 | 0.000 |
H2 | -1.515 | -0.984 | 0.000 |
Br3 | 0.077 | 0.968 | 0.000 |
F4 | 0.077 | -1.520 | 1.095 |
F5 | 0.077 | -1.520 | -1.095 |
C1 | H2 | Br3 | F4 | F5 | |
---|---|---|---|---|---|
C1 | 1.0868 | 1.9537 | 1.3486 | 1.3486 | H2 | 1.0868 | 2.5193 | 2.0057 | 2.0057 | Br3 | 1.9537 | 2.5193 | 2.7184 | 2.7184 | F4 | 1.3486 | 2.0057 | 2.7184 | 2.1901 | F5 | 1.3486 | 2.0057 | 2.7184 | 2.1901 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Br3 | 108.517 | H2 | C1 | F4 | 110.423 | |
H2 | C1 | F5 | 110.423 | Br3 | C1 | F4 | 109.438 | |
Br3 | C1 | F5 | 109.438 | F4 | C1 | F5 | 108.586 |