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 | -2647.729178 |
Energy at 298.15K | -2647.734726 |
HF Energy | -2647.338878 |
Nuclear repulsion energy | 143.852976 |
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' | 3317 | 3113 | 3.08 | |||
2 | A' | 3294 | 3092 | 3.61 | |||
3 | A' | 3223 | 3025 | 0.19 | |||
4 | A' | 1716 | 1610 | 32.05 | |||
5 | A' | 1454 | 1364 | 8.66 | |||
6 | A' | 1319 | 1238 | 28.24 | |||
7 | A' | 1054 | 989 | 8.29 | |||
8 | A' | 615 | 577 | 20.52 | |||
9 | A' | 355 | 334 | 0.11 | |||
10 | A" | 989 | 929 | 44.64 | |||
11 | A" | 932 | 874 | 22.92 | |||
12 | A" | 603 | 566 | 12.18 |
A | B | C |
---|---|---|
1.79647 | 0.13714 | 0.12741 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.467 | -1.120 | 0.000 |
C2 | -0.448 | -2.083 | 0.000 |
Br3 | 0.000 | 0.729 | 0.000 |
H4 | 1.536 | -1.287 | 0.000 |
H5 | -0.136 | -3.123 | 0.000 |
H6 | -1.512 | -1.875 | 0.000 |
C1 | C2 | Br3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3282 | 1.9072 | 1.0824 | 2.0917 | 2.1178 | C2 | 1.3282 | 2.8477 | 2.1379 | 1.0855 | 1.0840 | Br3 | 1.9072 | 2.8477 | 2.5349 | 3.8545 | 3.0112 | H4 | 1.0824 | 2.1379 | 2.5349 | 2.4834 | 3.1043 | H5 | 2.0917 | 1.0855 | 3.8545 | 2.4834 | 1.8573 | H6 | 2.1178 | 1.0840 | 3.0112 | 3.1043 | 1.8573 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.782 | C1 | C2 | H6 | 122.464 | |
C2 | C1 | Br3 | 122.305 | C2 | C1 | H4 | 124.649 | |
Br3 | C1 | H4 | 113.046 | H5 | C2 | H6 | 117.754 |