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 | -7757.495143 |
Energy at 298.15K | -7757.507008 |
HF Energy | -7757.198800 |
Nuclear repulsion energy | 956.022213 |
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 | 3122 | 2939 | 4.13 | |||
2 | A1 | 1528 | 1438 | 10.01 | |||
3 | A1 | 1065 | 1003 | 4.45 | |||
4 | A1 | 408 | 384 | 5.11 | |||
5 | A1 | 219 | 206 | 0.04 | |||
6 | A2 | 328 | 309 | 0.00 | |||
7 | E | 3199 | 3011 | 3.36 | |||
7 | E | 3199 | 3011 | 3.36 | |||
8 | E | 1585 | 1492 | 3.83 | |||
8 | E | 1585 | 1492 | 3.83 | |||
9 | E | 1181 | 1112 | 51.76 | |||
9 | E | 1181 | 1112 | 51.76 | |||
10 | E | 685 | 645 | 61.76 | |||
10 | E | 685 | 645 | 61.76 | |||
11 | E | 293 | 275 | 0.62 | |||
11 | E | 293 | 275 | 0.62 | |||
12 | E | 153 | 144 | 0.10 | |||
12 | E | 153 | 144 | 0.10 |
A | B | C |
---|---|---|
0.03389 | 0.03389 | 0.01997 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.451 |
C2 | 0.000 | 0.000 | 1.976 |
Br3 | 0.000 | 1.885 | -0.206 |
Br4 | 1.632 | -0.942 | -0.206 |
Br5 | -1.632 | -0.942 | -0.206 |
H6 | 0.000 | -1.028 | 2.344 |
H7 | 0.890 | 0.514 | 2.344 |
H8 | -0.890 | 0.514 | 2.344 |
C1 | C2 | Br3 | Br4 | Br5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5257 | 1.9957 | 1.9957 | 1.9957 | 2.1544 | 2.1544 | 2.1544 | C2 | 1.5257 | 2.8833 | 2.8833 | 2.8833 | 1.0914 | 1.0914 | 1.0914 | Br3 | 1.9957 | 2.8833 | 3.2642 | 3.2642 | 3.8708 | 3.0288 | 3.0288 | Br4 | 1.9957 | 2.8833 | 3.2642 | 3.2642 | 3.0288 | 3.0288 | 3.8708 | Br5 | 1.9957 | 2.8833 | 3.2642 | 3.2642 | 3.0288 | 3.8708 | 3.0288 | H6 | 2.1544 | 1.0914 | 3.8708 | 3.0288 | 3.0288 | 1.7798 | 1.7798 | H7 | 2.1544 | 1.0914 | 3.0288 | 3.0288 | 3.8708 | 1.7798 | 1.7798 | H8 | 2.1544 | 1.0914 | 3.0288 | 3.8708 | 3.0288 | 1.7798 | 1.7798 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 109.696 | C1 | C2 | H7 | 109.696 | |
C1 | C2 | H8 | 109.696 | C2 | C1 | Br3 | 109.205 | |
C2 | C1 | Br4 | 109.205 | C2 | C1 | Br5 | 109.205 | |
Br3 | C1 | Br4 | 109.736 | Br3 | C1 | Br5 | 109.736 | |
Br4 | C1 | Br5 | 109.736 | H6 | C2 | H7 | 109.246 | |
H6 | C2 | H8 | 109.246 | H7 | C2 | H8 | 109.246 |