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 | -2650.139879 |
Energy at 298.15K | |
HF Energy | -2650.061745 |
Nuclear repulsion energy | 161.048872 |
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' | 3157 | 3157 | 29.43 | 65.99 | 0.06 | 0.11 |
2 | A' | 3143 | 3143 | 1.71 | 124.90 | 0.49 | 0.66 |
3 | A' | 3068 | 3068 | 18.97 | 146.87 | 0.07 | 0.13 |
4 | A' | 1562 | 1562 | 4.90 | 16.87 | 0.73 | 0.84 |
5 | A' | 1544 | 1544 | 2.56 | 16.70 | 0.75 | 0.86 |
6 | A' | 1487 | 1487 | 6.45 | 7.29 | 0.66 | 0.79 |
7 | A' | 1323 | 1323 | 60.47 | 5.32 | 0.60 | 0.75 |
8 | A' | 1112 | 1112 | 0.55 | 8.10 | 0.60 | 0.75 |
9 | A' | 1015 | 1015 | 16.73 | 5.38 | 0.75 | 0.86 |
10 | A' | 538 | 538 | 19.08 | 23.38 | 0.33 | 0.49 |
11 | A' | 288 | 288 | 3.04 | 3.99 | 0.52 | 0.68 |
12 | A" | 3230 | 3230 | 12.42 | 43.97 | 0.75 | 0.86 |
13 | A" | 3170 | 3170 | 11.95 | 74.51 | 0.75 | 0.86 |
14 | A" | 1550 | 1550 | 9.51 | 22.55 | 0.75 | 0.86 |
15 | A" | 1313 | 1313 | 0.90 | 8.27 | 0.75 | 0.86 |
16 | A" | 1057 | 1057 | 0.00 | 11.43 | 0.75 | 0.86 |
17 | A" | 800 | 800 | 6.02 | 1.63 | 0.75 | 0.86 |
18 | A" | 263 | 263 | 0.01 | 0.03 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.97371 | 0.12190 | 0.11297 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.585 | -2.050 | 0.000 |
C2 | 0.617 | -1.121 | 0.000 |
Br3 | 0.000 | 0.809 | 0.000 |
H4 | 1.231 | -1.213 | 0.894 |
H5 | 1.231 | -1.213 | -0.894 |
H6 | -0.244 | -3.093 | 0.000 |
H7 | -1.205 | -1.891 | 0.886 |
H8 | -1.205 | -1.891 | -0.886 |
C1 | C2 | Br3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5190 | 2.9186 | 2.1899 | 2.1899 | 1.0969 | 1.0930 | 1.0930 | C2 | 1.5190 | 2.0262 | 1.0882 | 1.0882 | 2.1519 | 2.1674 | 2.1674 | Br3 | 2.9186 | 2.0262 | 2.5305 | 2.5305 | 3.9098 | 3.0869 | 3.0869 | H4 | 2.1899 | 1.0882 | 2.5305 | 1.7874 | 2.5512 | 2.5287 | 3.0920 | H5 | 2.1899 | 1.0882 | 2.5305 | 1.7874 | 2.5512 | 3.0920 | 2.5287 | H6 | 1.0969 | 2.1519 | 3.9098 | 2.5512 | 2.5512 | 1.7755 | 1.7755 | H7 | 1.0930 | 2.1674 | 3.0869 | 2.5287 | 3.0920 | 1.7755 | 1.7713 | H8 | 1.0930 | 2.1674 | 3.0869 | 3.0920 | 2.5287 | 1.7755 | 1.7713 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br3 | 110.003 | C1 | C2 | H4 | 113.230 | |
C1 | C2 | H5 | 113.230 | C2 | C1 | H6 | 109.639 | |
C2 | C1 | H7 | 111.099 | C2 | C1 | H8 | 111.099 | |
Br3 | C2 | H4 | 104.628 | Br3 | C2 | H5 | 104.628 | |
H4 | C2 | H5 | 110.414 | H6 | C1 | H7 | 108.338 | |
H6 | C1 | H8 | 108.338 | H7 | C1 | H8 | 108.240 |