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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -7787.045665 |
Energy at 298.15K | -7787.057383 |
HF Energy | -7786.711313 |
Nuclear repulsion energy | 955.512451 |
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 | 3049 | 2926 | 5.84 | |||
2 | A1 | 1501 | 1440 | 10.24 | |||
3 | A1 | 1101 | 1057 | 5.20 | |||
4 | A1 | 397 | 381 | 5.66 | |||
5 | A1 | 212 | 203 | 0.06 | |||
6 | A2 | 319 | 306 | 0.00 | |||
7 | E | 3136 | 3009 | 5.68 | |||
7 | E | 3136 | 3009 | 5.68 | |||
8 | E | 1534 | 1472 | 5.58 | |||
8 | E | 1534 | 1472 | 5.57 | |||
9 | E | 1156 | 1109 | 42.50 | |||
9 | E | 1156 | 1109 | 42.50 | |||
10 | E | 633 | 607 | 55.88 | |||
10 | E | 633 | 607 | 55.88 | |||
11 | E | 281 | 269 | 0.70 | |||
11 | E | 281 | 269 | 0.70 | |||
12 | E | 147 | 141 | 0.11 | |||
12 | E | 147 | 141 | 0.11 |
A | B | C |
---|---|---|
0.03386 | 0.03386 | 0.02002 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.469 |
C2 | 0.000 | 0.000 | 1.992 |
Br3 | 0.000 | 1.882 | -0.208 |
Br4 | 1.630 | -0.941 | -0.208 |
Br5 | -1.630 | -0.941 | -0.208 |
H6 | 0.000 | -1.034 | 2.368 |
H7 | 0.895 | 0.517 | 2.368 |
H8 | -0.895 | 0.517 | 2.368 |
C1 | C2 | Br3 | Br4 | Br5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5231 | 2.0004 | 2.0004 | 2.0004 | 2.1616 | 2.1616 | 2.1616 | C2 | 1.5231 | 2.8958 | 2.8958 | 2.8958 | 1.0996 | 1.0996 | 1.0996 | Br3 | 2.0004 | 2.8958 | 3.2600 | 3.2600 | 3.8907 | 3.0499 | 3.0499 | Br4 | 2.0004 | 2.8958 | 3.2600 | 3.2600 | 3.0499 | 3.0499 | 3.8907 | Br5 | 2.0004 | 2.8958 | 3.2600 | 3.2600 | 3.0499 | 3.8907 | 3.0499 | H6 | 2.1616 | 1.0996 | 3.8907 | 3.0499 | 3.0499 | 1.7901 | 1.7901 | H7 | 2.1616 | 1.0996 | 3.0499 | 3.0499 | 3.8907 | 1.7901 | 1.7901 | H8 | 2.1616 | 1.0996 | 3.0499 | 3.8907 | 3.0499 | 1.7901 | 1.7901 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 109.964 | C1 | C2 | H7 | 109.964 | |
C1 | C2 | H8 | 109.964 | C2 | C1 | Br3 | 109.802 | |
C2 | C1 | Br4 | 109.802 | C2 | C1 | Br5 | 109.802 | |
Br3 | C1 | Br4 | 109.138 | Br3 | C1 | Br5 | 109.138 | |
Br4 | C1 | Br5 | 109.138 | H6 | C2 | H7 | 108.974 | |
H6 | C2 | H8 | 108.974 | H7 | C2 | H8 | 108.974 |