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 | -2647.424018 |
Energy at 298.15K | -2647.429535 |
HF Energy | -2647.179585 |
Nuclear repulsion energy | 141.039186 |
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' | 3244 | 3113 | 12.36 | |||
2 | A' | 3229 | 3099 | 0.27 | |||
3 | A' | 3147 | 3019 | 2.35 | |||
4 | A' | 1674 | 1606 | 28.27 | |||
5 | A' | 1463 | 1403 | 9.76 | |||
6 | A' | 1311 | 1257 | 31.35 | |||
7 | A' | 1057 | 1014 | 5.64 | |||
8 | A' | 567 | 544 | 13.97 | |||
9 | A' | 338 | 324 | 0.19 | |||
10 | A" | 991 | 951 | 67.12 | |||
11 | A" | 968 | 929 | 13.58 | |||
12 | A" | 603 | 579 | 14.06 |
A | B | C |
---|---|---|
1.75114 | 0.13152 | 0.12233 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.475 | -1.154 | 0.000 |
C2 | -0.454 | -2.123 | 0.000 |
Br3 | 0.000 | 0.745 | 0.000 |
H4 | 1.550 | -1.321 | 0.000 |
H5 | -0.158 | -3.174 | 0.000 |
H6 | -1.523 | -1.907 | 0.000 |
C1 | C2 | Br3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3420 | 1.9578 | 1.0876 | 2.1167 | 2.1354 | C2 | 1.3420 | 2.9034 | 2.1584 | 1.0923 | 1.0908 | Br3 | 1.9578 | 2.9034 | 2.5825 | 3.9223 | 3.0583 | H4 | 1.0876 | 2.1584 | 2.5825 | 2.5204 | 3.1286 | H5 | 2.1167 | 1.0923 | 3.9223 | 2.5204 | 1.8626 | H6 | 2.1354 | 1.0908 | 3.0583 | 3.1286 | 1.8626 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 120.463 | C1 | C2 | H6 | 122.413 | |
C2 | C1 | Br3 | 122.141 | C2 | C1 | H4 | 125.018 | |
Br3 | C1 | H4 | 112.841 | H5 | C2 | H6 | 117.124 |