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 | -2648.118577 |
Energy at 298.15K | -2648.124188 |
HF Energy | -2647.529787 |
Nuclear repulsion energy | 146.522943 |
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' | 3317 | 3123 | 1.56 | |||
2 | A' | 3277 | 3086 | 4.27 | |||
3 | A' | 3218 | 3030 | 0.02 | |||
4 | A' | 1693 | 1594 | 28.42 | |||
5 | A' | 1441 | 1357 | 7.30 | |||
6 | A' | 1321 | 1243 | 18.95 | |||
7 | A' | 1055 | 993 | 7.10 | |||
8 | A' | 667 | 628 | 15.54 | |||
9 | A' | 359 | 338 | 0.06 | |||
10 | A" | 1007 | 948 | 29.30 | |||
11 | A" | 957 | 902 | 20.00 | |||
12 | A" | 619 | 583 | 11.39 |
A | B | C |
---|---|---|
1.84354 | 0.14232 | 0.13212 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.461 | -1.079 | 0.000 |
C2 | -0.444 | -2.046 | 0.000 |
Br3 | 0.000 | 0.712 | 0.000 |
H4 | 1.528 | -1.242 | 0.000 |
H5 | -0.126 | -3.080 | 0.000 |
H6 | -1.506 | -1.848 | 0.000 |
C1 | C2 | Br3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3241 | 1.8498 | 1.0792 | 2.0852 | 2.1117 | C2 | 1.3241 | 2.7936 | 2.1294 | 1.0822 | 1.0803 | Br3 | 1.8498 | 2.7936 | 2.4805 | 3.7945 | 2.9701 | H4 | 1.0792 | 2.1294 | 2.4805 | 2.4726 | 3.0937 | H5 | 2.0852 | 1.0822 | 3.7945 | 2.4726 | 1.8504 | H6 | 2.1117 | 1.0803 | 2.9701 | 3.0937 | 1.8504 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.788 | C1 | C2 | H6 | 122.544 | |
C2 | C1 | Br3 | 122.460 | C2 | C1 | H4 | 124.444 | |
Br3 | C1 | H4 | 113.097 | H5 | C2 | H6 | 117.668 |