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 | -2637.319655 |
Energy at 298.15K | -2637.325225 |
HF Energy | -2637.075577 |
Nuclear repulsion energy | 141.232932 |
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' | 3240 | 3150 | 8.53 | |||
2 | A' | 3222 | 3133 | 0.85 | |||
3 | A' | 3149 | 3062 | 1.42 | |||
4 | A' | 1679 | 1633 | 26.92 | |||
5 | A' | 1489 | 1447 | 10.77 | |||
6 | A' | 1327 | 1290 | 29.98 | |||
7 | A' | 1081 | 1051 | 4.59 | |||
8 | A' | 591 | 575 | 11.33 | |||
9 | A' | 348 | 339 | 0.10 | |||
10 | A" | 1017 | 989 | 42.66 | |||
11 | A" | 992 | 964 | 35.60 | |||
12 | A" | 613 | 596 | 14.72 |
A | B | C |
---|---|---|
1.81391 | 0.13105 | 0.12222 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.463 | -1.153 | 0.000 |
C2 | -0.444 | -2.129 | 0.000 |
Br3 | 0.000 | 0.746 | 0.000 |
H4 | 1.533 | -1.327 | 0.000 |
H5 | -0.135 | -3.173 | 0.000 |
H6 | -1.512 | -1.928 | 0.000 |
C1 | C2 | Br3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3320 | 1.9543 | 1.0842 | 2.1066 | 2.1212 | C2 | 1.3320 | 2.9088 | 2.1329 | 1.0889 | 1.0870 | Br3 | 1.9543 | 2.9088 | 2.5782 | 3.9212 | 3.0715 | H4 | 1.0842 | 2.1329 | 2.5782 | 2.4875 | 3.1034 | H5 | 2.1066 | 1.0889 | 3.9212 | 2.4875 | 1.8567 | H6 | 2.1212 | 1.0870 | 3.0715 | 3.1034 | 1.8567 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 120.636 | C1 | C2 | H6 | 122.216 | |
C2 | C1 | Br3 | 123.427 | C2 | C1 | H4 | 123.626 | |
Br3 | C1 | H4 | 112.947 | H5 | C2 | H6 | 117.148 |