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 | -2652.849360 |
Energy at 298.15K | |
HF Energy | -2652.695549 |
Nuclear repulsion energy | 163.027296 |
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' | 3134 | 3134 | 22.74 | 70.18 | 0.57 | 0.73 |
2 | A' | 3117 | 3117 | 5.23 | 129.45 | 0.12 | 0.21 |
3 | A' | 3052 | 3052 | 19.33 | 211.46 | 0.05 | 0.10 |
4 | A' | 1486 | 1486 | 1.92 | 3.22 | 0.75 | 0.86 |
5 | A' | 1469 | 1469 | 0.89 | 5.24 | 0.69 | 0.82 |
6 | A' | 1398 | 1398 | 5.07 | 1.63 | 0.60 | 0.75 |
7 | A' | 1269 | 1269 | 52.31 | 6.77 | 0.26 | 0.41 |
8 | A' | 1085 | 1085 | 0.12 | 4.73 | 0.14 | 0.24 |
9 | A' | 977 | 977 | 15.20 | 3.43 | 0.64 | 0.78 |
10 | A' | 567 | 567 | 16.63 | 22.01 | 0.17 | 0.30 |
11 | A' | 288 | 288 | 1.95 | 2.97 | 0.26 | 0.41 |
12 | A" | 3190 | 3190 | 7.87 | 31.60 | 0.75 | 0.86 |
13 | A" | 3153 | 3153 | 8.07 | 68.10 | 0.75 | 0.86 |
14 | A" | 1472 | 1472 | 9.32 | 5.62 | 0.75 | 0.86 |
15 | A" | 1260 | 1260 | 0.24 | 0.84 | 0.75 | 0.86 |
16 | A" | 1033 | 1033 | 0.09 | 1.26 | 0.75 | 0.86 |
17 | A" | 770 | 770 | 3.13 | 0.01 | 0.75 | 0.86 |
18 | A" | 259 | 259 | 0.01 | 0.00 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.99949 | 0.12465 | 0.11570 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.576 | -2.039 | 0.000 |
C2 | 0.601 | -1.082 | 0.000 |
Br3 | 0.000 | 0.799 | 0.000 |
H4 | 1.223 | -1.185 | 0.893 |
H5 | 1.223 | -1.185 | -0.893 |
H6 | -0.199 | -3.072 | 0.000 |
H7 | -1.200 | -1.897 | 0.890 |
H8 | -1.200 | -1.897 | -0.890 |
C1 | C2 | Br3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5171 | 2.8954 | 2.1827 | 2.1827 | 1.0999 | 1.0960 | 1.0960 | C2 | 1.5171 | 1.9746 | 1.0934 | 1.0934 | 2.1448 | 2.1683 | 2.1683 | Br3 | 2.8954 | 1.9746 | 2.4961 | 2.4961 | 3.8758 | 3.0822 | 3.0822 | H4 | 2.1827 | 1.0934 | 2.4961 | 1.7868 | 2.5259 | 2.5258 | 3.0918 | H5 | 2.1827 | 1.0934 | 2.4961 | 1.7868 | 2.5259 | 3.0918 | 2.5258 | H6 | 1.0999 | 2.1448 | 3.8758 | 2.5259 | 2.5259 | 1.7817 | 1.7817 | H7 | 1.0960 | 2.1683 | 3.0822 | 2.5258 | 3.0918 | 1.7817 | 1.7798 | H8 | 1.0960 | 2.1683 | 3.0822 | 3.0918 | 2.5258 | 1.7817 | 1.7798 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br3 | 111.361 | C1 | C2 | H4 | 112.455 | |
C1 | C2 | H5 | 112.455 | C2 | C1 | H6 | 109.034 | |
C2 | C1 | H7 | 111.126 | C2 | C1 | H8 | 111.126 | |
Br3 | C2 | H4 | 105.252 | Br3 | C2 | H5 | 105.252 | |
H4 | C2 | H5 | 109.587 | H6 | C1 | H7 | 108.456 | |
H6 | C1 | H8 | 108.456 | H7 | C1 | H8 | 108.567 |