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 | -2711.359694 |
Energy at 298.15K | -2711.365149 |
HF Energy | -2710.859540 |
Nuclear repulsion energy | 164.362403 |
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' | 3098 | 2982 | ||||
2 | A' | 1524 | 1467 | ||||
3 | A' | 1379 | 1328 | ||||
4 | A' | 1111 | 1069 | ||||
5 | A' | 650 | 626 | ||||
6 | A' | 316 | 304 | ||||
7 | A" | 3180 | 3061 | ||||
8 | A" | 1276 | 1228 | ||||
9 | A" | 963 | 927 |
A | B | C |
---|---|---|
1.33562 | 0.12361 | 0.11572 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.516 | -1.121 | 0.000 |
F2 | -0.587 | -1.919 | 0.000 |
Br3 | 0.000 | 0.760 | 0.000 |
H4 | 1.094 | -1.301 | 0.908 |
H5 | 1.094 | -1.301 | -0.908 |
C1 | F2 | Br3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.3616 | 1.9509 | 1.0914 | 1.0914 | F2 | 1.3616 | 2.7430 | 2.0082 | 2.0082 | Br3 | 1.9509 | 2.7430 | 2.5044 | 2.5044 | H4 | 1.0914 | 2.0082 | 2.5044 | 1.8163 | H5 | 1.0914 | 2.0082 | 2.5044 | 1.8163 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Br3 | 110.539 | F2 | C1 | H4 | 109.411 | |
F2 | C1 | H5 | 109.411 | Br3 | C1 | H4 | 107.414 | |
Br3 | C1 | H5 | 107.414 | H4 | C1 | H5 | 112.622 |