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 | -10042.709908 |
Energy at 298.15K | |
HF Energy | -10042.090778 |
Nuclear repulsion energy | 897.107923 |
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 | 1100 | 1052 | 77.69 | |||
2 | A | 769 | 735 | 154.99 | |||
3 | A | 742 | 710 | 186.32 | |||
4 | A | 432 | 413 | 0.84 | |||
5 | A | 314 | 300 | 0.49 | |||
6 | A | 266 | 254 | 0.85 | |||
7 | A | 247 | 237 | 0.34 | |||
8 | A | 181 | 173 | 0.02 | |||
9 | A | 137 | 131 | 0.04 |
A | B | C |
---|---|---|
0.05834 | 0.02540 | 0.02068 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.455 | 0.482 | 0.349 |
F2 | 0.548 | 0.718 | 1.716 |
Cl3 | 0.773 | 2.017 | -0.507 |
Br4 | 1.789 | -0.850 | -0.143 |
I5 | -1.574 | -0.262 | -0.074 |
C1 | F2 | Cl3 | Br4 | I5 | |
---|---|---|---|---|---|
C1 | 1.3906 | 1.7865 | 1.9480 | 2.2018 | F2 | 1.3906 | 2.5843 | 2.7303 | 2.9443 | Cl3 | 1.7865 | 2.5843 | 3.0639 | 3.3001 | Br4 | 1.9480 | 2.7303 | 3.0639 | 3.4141 | I5 | 2.2018 | 2.9443 | 3.3001 | 3.4141 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 108.217 | F2 | C1 | Br4 | 108.579 | |
F2 | C1 | I5 | 107.951 | Cl3 | C1 | Br4 | 110.181 | |
Cl3 | C1 | I5 | 111.248 | Br4 | C1 | I5 | 110.567 |