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 | -2648.027099 |
Energy at 298.15K | -2648.032686 |
HF Energy | -2647.529645 |
Nuclear repulsion energy | 145.543553 |
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' | 3301 | 3128 | 1.70 | |||
2 | A' | 3266 | 3094 | 4.23 | |||
3 | A' | 3203 | 3034 | 0.04 | |||
4 | A' | 1682 | 1593 | 27.94 | |||
5 | A' | 1431 | 1356 | 7.71 | |||
6 | A' | 1310 | 1241 | 20.73 | |||
7 | A' | 1044 | 989 | 6.94 | |||
8 | A' | 649 | 615 | 16.39 | |||
9 | A' | 354 | 335 | 0.05 | |||
10 | A" | 1000 | 947 | 30.72 | |||
11 | A" | 951 | 901 | 19.01 | |||
12 | A" | 612 | 580 | 10.93 |
A | B | C |
---|---|---|
1.82628 | 0.14037 | 0.13035 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.462 | -1.093 | 0.000 |
C2 | -0.445 | -2.064 | 0.000 |
Br3 | 0.000 | 0.719 | 0.000 |
H4 | 1.531 | -1.257 | 0.000 |
H5 | -0.125 | -3.100 | 0.000 |
H6 | -1.510 | -1.865 | 0.000 |
C1 | C2 | Br3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3285 | 1.8705 | 1.0814 | 2.0906 | 2.1177 | C2 | 1.3285 | 2.8179 | 2.1349 | 1.0843 | 1.0826 | Br3 | 1.8705 | 2.8179 | 2.4998 | 3.8207 | 2.9930 | H4 | 1.0814 | 2.1349 | 2.4998 | 2.4782 | 3.1013 | H5 | 2.0906 | 1.0843 | 3.8207 | 2.4782 | 1.8544 | H6 | 2.1177 | 1.0826 | 2.9930 | 3.1013 | 1.8544 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.757 | C1 | C2 | H6 | 122.549 | |
C2 | C1 | Br3 | 122.592 | C2 | C1 | H4 | 124.405 | |
Br3 | C1 | H4 | 113.002 | H5 | C2 | H6 | 117.694 |