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 | C2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -5223.443186 |
Energy at 298.15K | |
HF Energy | -5222.845737 |
Nuclear repulsion energy | 420.603959 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3218 | 2974 | 0.00 | |||
2 | Ag | 1562 | 1443 | 0.00 | |||
3 | Ag | 1372 | 1268 | 0.00 | |||
4 | Ag | 1117 | 1032 | 0.00 | |||
5 | Ag | 736 | 680 | 0.00 | |||
6 | Ag | 203 | 188 | 0.00 | |||
7 | Au | 3301 | 3050 | 0.00 | |||
8 | Au | 1173 | 1084 | 2.35 | |||
9 | Au | 786 | 726 | 2.95 | |||
10 | Au | 108 | 100 | 4.63 | |||
11 | Bg | 3279 | 3030 | 0.00 | |||
12 | Bg | 1353 | 1250 | 0.00 | |||
13 | Bg | 1005 | 929 | 0.00 | |||
14 | Bu | 3224 | 2979 | 6.70 | |||
15 | Bu | 1558 | 1439 | 8.72 | |||
16 | Bu | 1285 | 1188 | 59.43 | |||
17 | Bu | 659 | 609 | 62.48 | |||
18 | Bu | 192 | 178 | 5.74 |
A | B | C |
---|---|---|
0.96481 | 0.01998 | 0.01972 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.487 | 0.573 | 0.000 |
C2 | -0.487 | -0.573 | 0.000 |
Br3 | -0.487 | 2.248 | 0.000 |
Br4 | 0.487 | -2.248 | 0.000 |
H5 | 1.107 | 0.573 | 0.882 |
H6 | 1.107 | 0.573 | -0.882 |
H7 | -1.107 | -0.573 | 0.882 |
H8 | -1.107 | -0.573 | -0.882 |
C1 | C2 | Br3 | Br4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5050 | 1.9376 | 2.8209 | 1.0779 | 1.0779 | 2.1527 | 2.1527 | C2 | 1.5050 | 2.8209 | 1.9376 | 2.1527 | 2.1527 | 1.0779 | 1.0779 | Br3 | 1.9376 | 2.8209 | 4.5998 | 2.4748 | 2.4748 | 3.0196 | 3.0196 | Br4 | 2.8209 | 1.9376 | 4.5998 | 3.0196 | 3.0196 | 2.4748 | 2.4748 | H5 | 1.0779 | 2.1527 | 2.4748 | 3.0196 | 1.7645 | 2.4926 | 3.0540 | H6 | 1.0779 | 2.1527 | 2.4748 | 3.0196 | 1.7645 | 3.0540 | 2.4926 | H7 | 2.1527 | 1.0779 | 3.0196 | 2.4748 | 2.4926 | 3.0540 | 1.7645 | H8 | 2.1527 | 1.0779 | 3.0196 | 2.4748 | 3.0540 | 2.4926 | 1.7645 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br4 | 109.414 | C1 | C2 | H7 | 111.839 | |
C1 | C2 | H8 | 111.839 | C2 | C1 | Br3 | 109.414 | |
C2 | C1 | H5 | 111.839 | C2 | C1 | H6 | 111.839 | |
Br3 | C1 | H5 | 106.816 | Br3 | C1 | H6 | 106.816 | |
Br4 | C2 | H7 | 106.816 | Br4 | C2 | H8 | 106.816 | |
H5 | C1 | H6 | 109.865 | H7 | C2 | H8 | 109.865 |