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 | -2621.339358 |
Energy at 298.15K | -2621.344801 |
HF Energy | -2621.165463 |
Nuclear repulsion energy | 142.561280 |
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' | 3508 | 3508 | 0.08 | |||
2 | A' | 3407 | 3407 | 0.64 | |||
3 | A' | 3367 | 3367 | 2.04 | |||
4 | A' | 1740 | 1740 | 8.12 | |||
5 | A' | 1524 | 1524 | 17.69 | |||
6 | A' | 1385 | 1385 | 13.19 | |||
7 | A' | 1104 | 1104 | 2.33 | |||
8 | A' | 700 | 700 | 5.99 | |||
9 | A' | 356 | 356 | 0.51 | |||
10 | A" | 1044 | 1044 | 7.18 | |||
11 | A" | 951 | 951 | 9.24 | |||
12 | A" | 600 | 600 | 0.67 |
A | B | C |
---|---|---|
1.79207 | 0.13399 | 0.12467 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.462 | -1.108 | 0.000 |
C2 | -0.446 | -2.117 | 0.000 |
Br3 | 0.000 | 0.737 | 0.000 |
H4 | 1.552 | -1.318 | 0.000 |
H5 | -0.115 | -3.173 | 0.000 |
H6 | -1.537 | -1.935 | 0.000 |
C1 | C2 | Br3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3576 | 1.9017 | 1.1097 | 2.1446 | 2.1633 | C2 | 1.3576 | 2.8886 | 2.1514 | 1.1063 | 1.1061 | Br3 | 1.9017 | 2.8886 | 2.5751 | 3.9116 | 3.0823 | H4 | 1.1097 | 2.1514 | 2.5751 | 2.4941 | 3.1495 | H5 | 2.1446 | 1.1063 | 3.9116 | 2.4941 | 1.8847 | H6 | 2.1633 | 1.1061 | 3.0823 | 3.1495 | 1.8847 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 120.666 | C1 | C2 | H6 | 122.493 | |
C2 | C1 | Br3 | 123.962 | C2 | C1 | H4 | 121.043 | |
Br3 | C1 | H4 | 114.995 | H5 | C2 | H6 | 116.841 |