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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -7795.438184 |
Energy at 298.15K | -7795.449942 |
HF Energy | -7794.634826 |
Nuclear repulsion energy | 971.251185 |
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 | 3036 | 2968 | ||||
2 | A1 | 1390 | 1359 | ||||
3 | A1 | 1077 | 1053 | ||||
4 | A1 | 416 | 407 | ||||
5 | A1 | 218 | 214 | ||||
6 | A2 | 304 | 297 | ||||
7 | E | 3134 | 3064 | ||||
7 | E | 3134 | 3064 | ||||
8 | E | 1458 | 1426 | ||||
8 | E | 1457 | 1425 | ||||
9 | E | 1074 | 1051 | ||||
9 | E | 1074 | 1050 | ||||
10 | E | 645 | 631 | ||||
10 | E | 645 | 631 | ||||
11 | E | 281 | 275 | ||||
11 | E | 281 | 275 | ||||
12 | E | 152 | 149 | ||||
12 | E | 152 | 149 |
A | B | C |
---|---|---|
0.03498 | 0.03498 | 0.02077 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.458 |
C2 | 0.000 | 0.000 | 1.987 |
Br3 | 0.000 | 1.848 | -0.207 |
Br4 | 1.600 | -0.924 | -0.207 |
Br5 | -1.600 | -0.924 | -0.207 |
H6 | 0.000 | -1.041 | 2.351 |
H7 | 0.902 | 0.521 | 2.351 |
H8 | -0.902 | 0.521 | 2.351 |
C1 | C2 | Br3 | Br4 | Br5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5288 | 1.9636 | 1.9636 | 1.9636 | 2.1610 | 2.1610 | 2.1610 | C2 | 1.5288 | 2.8680 | 2.8680 | 2.8680 | 1.1031 | 1.1031 | 1.1031 | Br3 | 1.9636 | 2.8680 | 3.2004 | 3.2004 | 3.8587 | 3.0198 | 3.0198 | Br4 | 1.9636 | 2.8680 | 3.2004 | 3.2004 | 3.0198 | 3.0198 | 3.8587 | Br5 | 1.9636 | 2.8680 | 3.2004 | 3.2004 | 3.0198 | 3.8587 | 3.0198 | H6 | 2.1610 | 1.1031 | 3.8587 | 3.0198 | 3.0198 | 1.8031 | 1.8031 | H7 | 2.1610 | 1.1031 | 3.0198 | 3.0198 | 3.8587 | 1.8031 | 1.8031 | H8 | 2.1610 | 1.1031 | 3.0198 | 3.8587 | 3.0198 | 1.8031 | 1.8031 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 109.316 | C1 | C2 | H7 | 109.316 | |
C1 | C2 | H8 | 109.316 | C2 | C1 | Br3 | 109.782 | |
C2 | C1 | Br4 | 109.782 | C2 | C1 | Br5 | 109.782 | |
Br3 | C1 | Br4 | 109.158 | Br3 | C1 | Br5 | 109.158 | |
Br4 | C1 | Br5 | 109.158 | H6 | C2 | H7 | 109.626 | |
H6 | C2 | H8 | 109.626 | H7 | C2 | H8 | 109.626 |