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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Electrostatics > Dipole > Dipole |
x | y | z | Total | |
---|---|---|---|---|
2.945 | -0.039 | 0.000 | 2.945 | |
a | b | c | Total | |
---|---|---|---|---|
-0.593 | 2.885 | 0.000 | 2.945 |
Atom number | Atom type | x | y | z |
---|---|---|---|---|
1 | O | -1.474025 | -0.547475 | 0.000000 |
2 | C | -0.277393 | -0.754808 | 0.000000 |
3 | C | 0.294620 | -2.151448 | 0.000000 |
4 | C | 0.704202 | 0.368353 | 0.000000 |
5 | C | 0.294620 | 1.624558 | 0.743795 |
6 | C | 0.294620 | 1.624558 | -0.743795 |
7 | H | -0.513253 | -2.887344 | 0.000000 |
8 | H | 0.932693 | -2.283937 | -0.884429 |
9 | H | 0.932693 | -2.283937 | 0.884429 |
10 | H | 1.758247 | 0.099782 | 0.000000 |
11 | H | -0.671265 | 1.570119 | 1.240015 |
12 | H | 1.080176 | 2.163856 | 1.265807 |
13 | H | -0.671265 | 1.570119 | -1.240015 |
14 | H | 1.080176 | 2.163856 | -1.265807 |
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click to scale dipole by 10 | click to scale dipole by 1 |
The molecular picture below may not be oriented. ![]()
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