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 | C2 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -5200.020239 |
Energy at 298.15K | -5200.027915 |
HF Energy | -5199.864173 |
Nuclear repulsion energy | 430.996139 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3262 | 3262 | 0.83 | |||
2 | A1 | 1628 | 1628 | 27.65 | |||
3 | A1 | 1228 | 1228 | 1.48 | |||
4 | A1 | 608 | 608 | 8.74 | |||
5 | A1 | 113 | 113 | 0.01 | |||
6 | A2 | 944 | 944 | 0.00 | |||
7 | A2 | 392 | 392 | 0.00 | |||
8 | B1 | 718 | 718 | 74.14 | |||
9 | B2 | 3237 | 3237 | 12.01 | |||
10 | B2 | 1348 | 1348 | 33.87 | |||
11 | B2 | 782 | 782 | 53.00 | |||
12 | B2 | 482 | 482 | 2.21 |
A | B | C |
---|---|---|
0.27381 | 0.03494 | 0.03099 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.665 | 1.285 |
C2 | 0.000 | -0.665 | 1.285 |
Br3 | 0.000 | 1.723 | -0.283 |
Br4 | 0.000 | -1.723 | -0.283 |
H5 | 0.000 | 1.235 | 2.203 |
H6 | 0.000 | -1.235 | 2.203 |
C1 | C2 | Br3 | Br4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3307 | 1.8914 | 2.8572 | 1.0808 | 2.1107 | C2 | 1.3307 | 2.8572 | 1.8914 | 2.1107 | 1.0808 | Br3 | 1.8914 | 2.8572 | 3.4466 | 2.5339 | 3.8644 | Br4 | 2.8572 | 1.8914 | 3.4466 | 3.8644 | 2.5339 | H5 | 1.0808 | 2.1107 | 2.5339 | 3.8644 | 2.4699 | H6 | 2.1107 | 1.0808 | 3.8644 | 2.5339 | 2.4699 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br4 | 124.010 | C1 | C2 | H6 | 121.803 | |
C2 | C1 | Br3 | 124.010 | C2 | C1 | H5 | 121.803 | |
Br3 | C1 | H5 | 114.187 | Br4 | C2 | H6 | 114.187 |