Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -5179.212710 |
Energy at 298.15K | |
HF Energy | -5178.802837 |
Nuclear repulsion energy | 349.361242 |
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 | 3197 | 3032 | ||||
2 | A1 | 1486 | 1410 | ||||
3 | A1 | 581 | 552 | ||||
4 | A1 | 177 | 168 | ||||
5 | A2 | 1143 | 1084 | ||||
6 | B1 | 3293 | 3123 | ||||
7 | B1 | 821 | 779 | ||||
8 | B2 | 1248 | 1184 | ||||
9 | B2 | 648 | 614 |
A | B | C |
---|---|---|
0.85399 | 0.04035 | 0.03882 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.953 |
H2 | -0.901 | 0.000 | 1.554 |
H3 | 0.901 | 0.000 | 1.554 |
Br4 | 0.000 | 1.624 | -0.126 |
Br5 | 0.000 | -1.624 | -0.126 |
C1 | H2 | H3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.0830 | 1.0830 | 1.9496 | 1.9496 | H2 | 1.0830 | 1.8021 | 2.5040 | 2.5040 | H3 | 1.0830 | 1.8021 | 2.5040 | 2.5040 | Br4 | 1.9496 | 2.5040 | 2.5040 | 3.2476 | Br5 | 1.9496 | 2.5040 | 2.5040 | 3.2476 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | H3 | 112.612 | H2 | C1 | Br4 | 107.879 | |
H2 | C1 | Br5 | 107.879 | H3 | C1 | Br4 | 107.879 | |
H3 | C1 | Br5 | 107.879 | Br4 | C1 | Br5 | 112.797 |