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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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/6-31G(2df,p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2961 |
2.7446 |
0.0000 |
|
1.5350 |
2.6184 |
0.0000 |
| O2 |
-1.2961 |
-2.7446 |
0.0000 |
|
-1.5350 |
-2.6184 |
0.0000 |
| C3 |
1.4014 |
1.3479 |
0.0000 |
|
0.3224 |
1.9175 |
0.0000 |
| C4 |
-1.4014 |
-1.3479 |
0.0000 |
|
-0.3224 |
-1.9175 |
0.0000 |
| C5 |
0.0000 |
0.7637 |
0.0000 |
|
0.6306 |
0.4308 |
0.0000 |
| C6 |
0.0000 |
-0.7637 |
0.0000 |
|
-0.6306 |
-0.4308 |
0.0000 |
| H7 |
2.1541 |
3.1269 |
0.0000 |
|
1.3667 |
3.5426 |
0.0000 |
| H8 |
-2.1541 |
-3.1269 |
0.0000 |
|
-1.3667 |
-3.5426 |
0.0000 |
| H9 |
-0.5274 |
1.1420 |
0.8726 |
|
1.2405 |
0.2087 |
0.8726 |
| H10 |
-0.5274 |
1.1420 |
-0.8726 |
|
1.2405 |
0.2087 |
-0.8726 |
| H11 |
0.5274 |
-1.1420 |
0.8726 |
|
-1.2405 |
-0.2087 |
0.8726 |
| H12 |
0.5274 |
-1.1420 |
-0.8726 |
|
-1.2405 |
-0.2087 |
-0.8726 |
| H13 |
-1.9465 |
-1.0014 |
-0.8785 |
|
0.2712 |
-2.1721 |
-0.8785 |
| H14 |
-1.9465 |
-1.0014 |
0.8785 |
|
0.2712 |
-2.1721 |
0.8785 |
| H15 |
1.9465 |
1.0014 |
-0.8785 |
|
-0.2712 |
2.1721 |
-0.8785 |
| H16 |
1.9465 |
1.0014 |
0.8785 |
|
-0.2712 |
2.1721 |
0.8785 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
| 6.0704 |
1.4007 |
4.9015 |
2.3672 |
3.7401 |
0.9394 |
6.8102 |
2.5797 |
2.5797 |
4.0568 |
4.0568 |
5.0317 |
5.0317 |
2.0576 |
2.0576 |
| O2 |
6.0704 |
| 4.9015 |
1.4007 |
3.7401 |
2.3672 |
6.8102 |
0.9394 |
4.0568 |
4.0568 |
2.5797 |
2.5797 |
2.0576 |
2.0576 |
5.0317 |
5.0317 |
| C3 |
1.4007 |
4.9015 |
| 3.8888 |
1.5183 |
2.5343 |
1.9318 |
5.7154 |
2.1270 |
2.1270 |
2.7793 |
2.7793 |
4.1832 |
4.1832 |
1.0904 |
1.0904 |
| C4 |
4.9015 |
1.4007 |
3.8888 |
| 2.5343 |
1.5183 |
5.7154 |
1.9318 |
2.7793 |
2.7793 |
2.1270 |
2.1270 |
1.0904 |
1.0904 |
4.1832 |
4.1832 |
| C5 |
2.3672 |
3.7401 |
1.5183 |
2.5343 |
|
1.5275 |
3.1976 |
4.4472 |
1.0875 |
1.0875 |
2.1614 |
2.1614 |
2.7706 |
2.7706 |
2.1488 |
2.1488 |
| C6 |
3.7401 |
2.3672 |
2.5343 |
1.5183 |
1.5275 |
| 4.4472 |
3.1976 |
2.1614 |
2.1614 |
1.0875 |
1.0875 |
2.1488 |
2.1488 |
2.7706 |
2.7706 |
| H7 |
0.9394 |
6.8102 |
1.9318 |
5.7154 |
3.1976 |
4.4472 |
| 7.5942 |
3.4485 |
3.4485 |
4.6510 |
4.6510 |
5.8847 |
5.8847 |
2.3093 |
2.3093 |
| H8 |
6.8102 |
0.9394 |
5.7154 |
1.9318 |
4.4472 |
3.1976 |
7.5942 |
| 4.6510 |
4.6510 |
3.4485 |
3.4485 |
2.3093 |
2.3093 |
5.8847 |
5.8847 |
| H9 |
2.5797 |
4.0568 |
2.1270 |
2.7793 |
1.0875 |
2.1614 |
3.4485 |
4.6510 |
| 1.7452 |
2.5159 |
3.0619 |
3.1103 |
2.5706 |
3.0342 |
2.4780 |
| H10 |
2.5797 |
4.0568 |
2.1270 |
2.7793 |
1.0875 |
2.1614 |
3.4485 |
4.6510 |
1.7452 |
| 3.0619 |
2.5159 |
2.5706 |
3.1103 |
2.4780 |
3.0342 |
| H11 |
4.0568 |
2.5797 |
2.7793 |
2.1270 |
2.1614 |
1.0875 |
4.6510 |
3.4485 |
2.5159 |
3.0619 |
| 1.7452 |
3.0342 |
2.4780 |
3.1103 |
2.5706 |
| H12 |
4.0568 |
2.5797 |
2.7793 |
2.1270 |
2.1614 |
1.0875 |
4.6510 |
3.4485 |
3.0619 |
2.5159 |
1.7452 |
| 2.4780 |
3.0342 |
2.5706 |
3.1103 |
| H13 |
5.0317 |
2.0576 |
4.1832 |
1.0904 |
2.7706 |
2.1488 |
5.8847 |
2.3093 |
3.1103 |
2.5706 |
3.0342 |
2.4780 |
| 1.7570 |
4.3780 |
4.7174 |
| H14 |
5.0317 |
2.0576 |
4.1832 |
1.0904 |
2.7706 |
2.1488 |
5.8847 |
2.3093 |
2.5706 |
3.1103 |
2.4780 |
3.0342 |
1.7570 |
| 4.7174 |
4.3780 |
| H15 |
2.0576 |
5.0317 |
1.0904 |
4.1832 |
2.1488 |
2.7706 |
2.3093 |
5.8847 |
3.0342 |
2.4780 |
3.1103 |
2.5706 |
4.3780 |
4.7174 |
| 1.7570 |
| H16 |
2.0576 |
5.0317 |
1.0904 |
4.1832 |
2.1488 |
2.7706 |
2.3093 |
5.8847 |
2.4780 |
3.0342 |
2.5706 |
3.1103 |
4.7174 |
4.3780 |
1.7570 |
|
Maximum atom distance is 7.5942Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
C5 |
108.315 |
|
O2 |
C4 |
C6 |
108.315 |
|
C3 |
C5 |
C6 |
112.627 |
|
C4 |
C6 |
C5 |
112.627 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H15 |
110.759 |
|
O1 |
C3 |
H16 |
110.759 |
|
O2 |
C4 |
H13 |
110.759 |
|
O2 |
C4 |
H14 |
110.759 |
|
C3 |
O1 |
H7 |
109.709 |
|
C3 |
C5 |
H9 |
108.290 |
|
C3 |
C5 |
H10 |
108.290 |
|
C4 |
O2 |
H8 |
109.709 |
|
C4 |
C6 |
H11 |
108.290 |
|
C4 |
C6 |
H12 |
108.290 |
|
C5 |
C3 |
H15 |
109.829 |
|
C5 |
C3 |
H16 |
109.829 |
|
C5 |
C6 |
H11 |
110.356 |
|
C5 |
C6 |
H12 |
110.356 |
|
C6 |
C4 |
H13 |
109.829 |
|
C6 |
C4 |
H14 |
109.829 |
|
C6 |
C5 |
H9 |
110.356 |
|
C6 |
C5 |
H10 |
110.356 |
|
H9 |
C5 |
H10 |
106.713 |
|
H11 |
C6 |
H12 |
106.713 |
|
H13 |
C4 |
H14 |
107.349 |
|
H15 |
C3 |
H16 |
107.349 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.