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 | -2637.600728 |
Energy at 298.15K | -2637.606307 |
HF Energy | -2637.289811 |
Nuclear repulsion energy | 143.253965 |
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' | 3284 | 3124 | 2.91 | |||
2 | A' | 3251 | 3093 | 3.50 | |||
3 | A' | 3188 | 3033 | 0.13 | |||
4 | A' | 1650 | 1569 | 28.03 | |||
5 | A' | 1482 | 1409 | 14.82 | |||
6 | A' | 1346 | 1281 | 25.04 | |||
7 | A' | 1085 | 1033 | 9.98 | |||
8 | A' | 625 | 594 | 19.04 | |||
9 | A' | 355 | 338 | 0.16 | |||
10 | A" | 1002 | 953 | 50.30 | |||
11 | A" | 952 | 905 | 29.57 | |||
12 | A" | 610 | 581 | 12.71 |
A | B | C |
---|---|---|
1.78727 | 0.13583 | 0.12624 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.469 | -1.124 | 0.000 |
C2 | -0.450 | -2.095 | 0.000 |
Br3 | 0.000 | 0.732 | 0.000 |
H4 | 1.539 | -1.291 | 0.000 |
H5 | -0.141 | -3.136 | 0.000 |
H6 | -1.513 | -1.886 | 0.000 |
C1 | C2 | Br3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3363 | 1.9146 | 1.0829 | 2.1019 | 2.1235 | C2 | 1.3363 | 2.8626 | 2.1449 | 1.0858 | 1.0841 | Br3 | 1.9146 | 2.8626 | 2.5416 | 3.8705 | 3.0240 | H4 | 1.0829 | 2.1449 | 2.5416 | 2.4949 | 3.1096 | H5 | 2.1019 | 1.0858 | 3.8705 | 2.4949 | 1.8565 | H6 | 2.1235 | 1.0841 | 3.0240 | 3.1096 | 1.8565 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 120.051 | C1 | C2 | H6 | 122.301 | |
C2 | C1 | Br3 | 122.412 | C2 | C1 | H4 | 124.568 | |
Br3 | C1 | H4 | 113.020 | H5 | C2 | H6 | 117.648 |