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 | -7787.874018 |
Energy at 298.15K | -7787.885862 |
HF Energy | -7787.133722 |
Nuclear repulsion energy | 976.814729 |
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 | 3094 | 2939 | 2.90 | |||
2 | A1 | 1469 | 1395 | 8.12 | |||
3 | A1 | 1110 | 1054 | 3.35 | |||
4 | A1 | 424 | 403 | 4.81 | |||
5 | A1 | 227 | 215 | 0.07 | |||
6 | A2 | 327 | 310 | 0.00 | |||
7 | E | 3186 | 3026 | 2.59 | |||
7 | E | 3186 | 3026 | 2.59 | |||
8 | E | 1530 | 1454 | 4.38 | |||
8 | E | 1530 | 1454 | 4.38 | |||
9 | E | 1131 | 1074 | 41.83 | |||
9 | E | 1131 | 1074 | 41.84 | |||
10 | E | 664 | 630 | 63.15 | |||
10 | E | 664 | 630 | 63.14 | |||
11 | E | 287 | 273 | 1.18 | |||
11 | E | 287 | 273 | 1.18 | |||
12 | E | 161 | 153 | 0.04 | |||
12 | E | 161 | 153 | 0.04 |
A | B | C |
---|---|---|
0.03538 | 0.03538 | 0.02103 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.463 |
C2 | 0.000 | 0.000 | 1.979 |
Br3 | 0.000 | 1.836 | -0.207 |
Br4 | 1.590 | -0.918 | -0.207 |
Br5 | -1.590 | -0.918 | -0.207 |
H6 | 0.000 | -1.031 | 2.345 |
H7 | 0.893 | 0.516 | 2.345 |
H8 | -0.893 | 0.516 | 2.345 |
C1 | C2 | Br3 | Br4 | Br5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5162 | 1.9545 | 1.9545 | 1.9545 | 2.1458 | 2.1457 | 2.1457 | C2 | 1.5162 | 2.8547 | 2.8547 | 2.8547 | 1.0941 | 1.0941 | 1.0941 | Br3 | 1.9545 | 2.8547 | 3.1805 | 3.1805 | 3.8381 | 3.0084 | 3.0084 | Br4 | 1.9545 | 2.8547 | 3.1805 | 3.1805 | 3.0084 | 3.0084 | 3.8381 | Br5 | 1.9545 | 2.8547 | 3.1805 | 3.1805 | 3.0084 | 3.8381 | 3.0084 | H6 | 2.1458 | 1.0941 | 3.8381 | 3.0084 | 3.0084 | 1.7861 | 1.7861 | H7 | 2.1457 | 1.0941 | 3.0084 | 3.0084 | 3.8381 | 1.7861 | 1.7861 | H8 | 2.1457 | 1.0941 | 3.0084 | 3.8381 | 3.0084 | 1.7861 | 1.7861 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 109.519 | C1 | C2 | H7 | 109.519 | |
C1 | C2 | H8 | 109.519 | C2 | C1 | Br3 | 110.033 | |
C2 | C1 | Br4 | 110.033 | C2 | C1 | Br5 | 110.033 | |
Br3 | C1 | Br4 | 108.904 | Br3 | C1 | Br5 | 108.904 | |
Br4 | C1 | Br5 | 108.904 | H6 | C2 | H7 | 109.423 | |
H6 | C2 | H8 | 109.423 | H7 | C2 | H8 | 109.423 |