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 | -2649.352756 |
Energy at 298.15K | |
HF Energy | -2648.728817 |
Nuclear repulsion energy | 166.393948 |
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' | 3181 | 2995 | 16.09 | |||
2 | A' | 3152 | 2968 | 7.71 | |||
3 | A' | 3101 | 2920 | 14.48 | |||
4 | A' | 1543 | 1453 | 1.64 | |||
5 | A' | 1532 | 1443 | 1.39 | |||
6 | A' | 1454 | 1369 | 4.03 | |||
7 | A' | 1326 | 1248 | 39.65 | |||
8 | A' | 1112 | 1048 | 0.29 | |||
9 | A' | 1014 | 955 | 9.42 | |||
10 | A' | 633 | 596 | 8.95 | |||
11 | A' | 305 | 287 | 1.06 | |||
12 | A" | 3218 | 3030 | 9.70 | |||
13 | A" | 3194 | 3007 | 2.74 | |||
14 | A" | 1535 | 1445 | 7.52 | |||
15 | A" | 1308 | 1231 | 0.31 | |||
16 | A" | 1075 | 1013 | 0.06 | |||
17 | A" | 793 | 747 | 3.37 | |||
18 | A" | 272 | 256 | 0.04 |
A | B | C |
---|---|---|
1.00929 | 0.13081 | 0.12102 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.574 | -1.996 | 0.000 |
C2 | 0.600 | -1.038 | 0.000 |
Br3 | 0.000 | 0.779 | 0.000 |
H4 | 1.222 | -1.166 | 0.882 |
H5 | 1.222 | -1.166 | -0.882 |
H6 | -0.211 | -3.026 | 0.000 |
H7 | -1.195 | -1.849 | 0.882 |
H8 | -1.195 | -1.849 | -0.882 |
C1 | C2 | Br3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5156 | 2.8333 | 2.1659 | 2.1659 | 1.0917 | 1.0890 | 1.0890 | C2 | 1.5156 | 1.9130 | 1.0866 | 1.0866 | 2.1473 | 2.1585 | 2.1585 | Br3 | 2.8333 | 1.9130 | 2.4603 | 2.4603 | 3.8102 | 3.0182 | 3.0182 | H4 | 2.1659 | 1.0866 | 2.4603 | 1.7638 | 2.5080 | 2.5112 | 3.0691 | H5 | 2.1659 | 1.0866 | 2.4603 | 1.7638 | 2.5080 | 3.0691 | 2.5112 | H6 | 1.0917 | 2.1473 | 3.8102 | 2.5080 | 2.5080 | 1.7695 | 1.7695 | H7 | 1.0890 | 2.1585 | 3.0182 | 2.5112 | 3.0691 | 1.7695 | 1.7649 | H8 | 1.0890 | 2.1585 | 3.0182 | 3.0691 | 2.5112 | 1.7695 | 1.7649 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br3 | 110.927 | C1 | C2 | H4 | 111.621 | |
C1 | C2 | H5 | 111.621 | C2 | C1 | H6 | 109.819 | |
C2 | C1 | H7 | 110.871 | C2 | C1 | H8 | 110.871 | |
Br3 | C2 | H4 | 106.963 | Br3 | C2 | H5 | 106.963 | |
H4 | C2 | H5 | 108.517 | H6 | C1 | H7 | 108.470 | |
H6 | C1 | H8 | 108.470 | H7 | C1 | H8 | 108.265 |