|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C4H10O2 (1,4-Butanediol)
1Ag C2H
1910171554
InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2 INChIKey=WERYXYBDKMZEQL-UHFFFAOYSA-N
HF/LANL2DZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2923 |
2.7799 |
0.0000 |
|
1.7422 |
2.5224 |
0.0000 |
| O2 |
-1.2923 |
-2.7799 |
0.0000 |
|
-1.7422 |
-2.5224 |
0.0000 |
| C3 |
1.4101 |
1.3421 |
0.0000 |
|
0.4430 |
1.8957 |
0.0000 |
| C4 |
-1.4101 |
-1.3421 |
0.0000 |
|
-0.4430 |
-1.8957 |
0.0000 |
| C5 |
0.0000 |
0.7684 |
0.0000 |
|
0.6625 |
0.3892 |
0.0000 |
| C6 |
0.0000 |
-0.7684 |
0.0000 |
|
-0.6625 |
-0.3892 |
0.0000 |
| H7 |
2.1280 |
3.2375 |
0.0000 |
|
1.7135 |
3.4747 |
0.0000 |
| H8 |
-2.1280 |
-3.2375 |
0.0000 |
|
-1.7135 |
-3.4747 |
0.0000 |
| H9 |
-0.5225 |
1.1477 |
0.8717 |
|
1.2542 |
0.1308 |
0.8717 |
| H10 |
-0.5225 |
1.1477 |
-0.8717 |
|
1.2542 |
0.1308 |
-0.8717 |
| H11 |
0.5225 |
-1.1477 |
0.8717 |
|
-1.2542 |
-0.1308 |
0.8717 |
| H12 |
0.5225 |
-1.1477 |
-0.8717 |
|
-1.2542 |
-0.1308 |
-0.8717 |
| H13 |
-1.9543 |
-1.0134 |
-0.8804 |
|
0.1162 |
-2.1984 |
-0.8804 |
| H14 |
-1.9543 |
-1.0134 |
0.8804 |
|
0.1162 |
-2.1984 |
0.8804 |
| H15 |
1.9543 |
1.0134 |
-0.8804 |
|
-0.1162 |
2.1984 |
-0.8804 |
| H16 |
1.9543 |
1.0134 |
0.8804 |
|
-0.1162 |
2.1984 |
0.8804 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
| 6.1311 |
1.4425 |
4.9289 |
2.3908 |
3.7763 |
0.9528 |
6.9215 |
2.5918 |
2.5918 |
4.0961 |
4.0961 |
5.0700 |
5.0700 |
2.0818 |
2.0818 |
| O2 |
6.1311 |
| 4.9289 |
1.4425 |
3.7763 |
2.3908 |
6.9215 |
0.9528 |
4.0961 |
4.0961 |
2.5918 |
2.5918 |
2.0818 |
2.0818 |
5.0700 |
5.0700 |
| C3 |
1.4425 |
4.9289 |
| 3.8935 |
1.5224 |
2.5383 |
2.0267 |
5.7872 |
2.1290 |
2.1290 |
2.7833 |
2.7833 |
4.2004 |
4.2004 |
1.0860 |
1.0860 |
| C4 |
4.9289 |
1.4425 |
3.8935 |
| 2.5383 |
1.5224 |
5.7872 |
2.0267 |
2.7833 |
2.7833 |
2.1290 |
2.1290 |
1.0860 |
1.0860 |
4.2004 |
4.2004 |
| C5 |
2.3908 |
3.7763 |
1.5224 |
2.5383 |
|
1.5368 |
3.2596 |
4.5360 |
1.0848 |
1.0848 |
2.1689 |
2.1689 |
2.7873 |
2.7873 |
2.1574 |
2.1574 |
| C6 |
3.7763 |
2.3908 |
2.5383 |
1.5224 |
1.5368 |
| 4.5360 |
3.2596 |
2.1689 |
2.1689 |
1.0848 |
1.0848 |
2.1574 |
2.1574 |
2.7873 |
2.7873 |
| H7 |
0.9528 |
6.9215 |
2.0267 |
5.7872 |
3.2596 |
4.5360 |
| 7.7485 |
3.4861 |
3.4861 |
4.7505 |
4.7505 |
5.9591 |
5.9591 |
2.3983 |
2.3983 |
| H8 |
6.9215 |
0.9528 |
5.7872 |
2.0267 |
4.5360 |
3.2596 |
7.7485 |
| 4.7505 |
4.7505 |
3.4861 |
3.4861 |
2.3983 |
2.3983 |
5.9591 |
5.9591 |
| H9 |
2.5918 |
4.0961 |
2.1290 |
2.7833 |
1.0848 |
2.1689 |
3.4861 |
4.7505 |
| 1.7434 |
2.5220 |
3.0660 |
3.1289 |
2.5923 |
3.0369 |
2.4805 |
| H10 |
2.5918 |
4.0961 |
2.1290 |
2.7833 |
1.0848 |
2.1689 |
3.4861 |
4.7505 |
1.7434 |
| 3.0660 |
2.5220 |
2.5923 |
3.1289 |
2.4805 |
3.0369 |
| H11 |
4.0961 |
2.5918 |
2.7833 |
2.1290 |
2.1689 |
1.0848 |
4.7505 |
3.4861 |
2.5220 |
3.0660 |
| 1.7434 |
3.0369 |
2.4805 |
3.1289 |
2.5923 |
| H12 |
4.0961 |
2.5918 |
2.7833 |
2.1290 |
2.1689 |
1.0848 |
4.7505 |
3.4861 |
3.0660 |
2.5220 |
1.7434 |
| 2.4805 |
3.0369 |
2.5923 |
3.1289 |
| H13 |
5.0700 |
2.0818 |
4.2004 |
1.0860 |
2.7873 |
2.1574 |
5.9591 |
2.3983 |
3.1289 |
2.5923 |
3.0369 |
2.4805 |
| 1.7608 |
4.4029 |
4.7419 |
| H14 |
5.0700 |
2.0818 |
4.2004 |
1.0860 |
2.7873 |
2.1574 |
5.9591 |
2.3983 |
2.5923 |
3.1289 |
2.4805 |
3.0369 |
1.7608 |
| 4.7419 |
4.4029 |
| H15 |
2.0818 |
5.0700 |
1.0860 |
4.2004 |
2.1574 |
2.7873 |
2.3983 |
5.9591 |
3.0369 |
2.4805 |
3.1289 |
2.5923 |
4.4029 |
4.7419 |
| 1.7608 |
| H16 |
2.0818 |
5.0700 |
1.0860 |
4.2004 |
2.1574 |
2.7873 |
2.3983 |
5.9591 |
2.4805 |
3.0369 |
2.5923 |
3.1289 |
4.7419 |
4.4029 |
1.7608 |
|
Maximum atom distance is 7.7485Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
C5 |
107.456 |
|
O2 |
C4 |
C6 |
107.456 |
|
C3 |
C5 |
C6 |
112.140 |
|
C4 |
C6 |
C5 |
112.140 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H15 |
110.038 |
|
O1 |
C3 |
H16 |
110.038 |
|
O2 |
C4 |
H13 |
110.038 |
|
O2 |
C4 |
H14 |
110.038 |
|
C3 |
O1 |
H7 |
114.020 |
|
C3 |
C5 |
H9 |
108.326 |
|
C3 |
C5 |
H10 |
108.326 |
|
C4 |
O2 |
H8 |
114.020 |
|
C4 |
C6 |
H11 |
108.326 |
|
C4 |
C6 |
H12 |
108.326 |
|
C5 |
C3 |
H15 |
110.492 |
|
C5 |
C3 |
H16 |
110.492 |
|
C5 |
C6 |
H11 |
110.464 |
|
C5 |
C6 |
H12 |
110.464 |
|
C6 |
C4 |
H13 |
110.492 |
|
C6 |
C4 |
H14 |
110.492 |
|
C6 |
C5 |
H9 |
110.464 |
|
C6 |
C5 |
H10 |
110.464 |
|
H9 |
C5 |
H10 |
106.947 |
|
H11 |
C6 |
H12 |
106.947 |
|
H13 |
C4 |
H14 |
108.327 |
|
H15 |
C3 |
H16 |
108.327 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.