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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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Geometry for C4H10O (1-Butanol)
1A' CS
1910171554
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 INChIKey=LRHPLDYGYMQRHN-UHFFFAOYSA-N
B3LYP/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.3547 |
-0.3457 |
0.0000 |
|
1.3060 |
-0.4989 |
0.0000 |
C2 |
0.0000 |
0.3386 |
0.0000 |
|
0.0389 |
0.3363 |
0.0000 |
C3 |
-1.1701 |
-0.6450 |
0.0000 |
|
-1.2364 |
-0.5065 |
0.0000 |
C4 |
-2.5318 |
0.0480 |
0.0000 |
|
-2.5095 |
0.3383 |
0.0000 |
O5 |
2.3651 |
0.6618 |
0.0000 |
|
2.4254 |
0.3860 |
0.0000 |
H6 |
1.4482 |
-0.9875 |
0.8851 |
|
1.3253 |
-1.1472 |
0.8851 |
H7 |
1.4482 |
-0.9875 |
-0.8851 |
|
1.3253 |
-1.1472 |
-0.8851 |
H8 |
-0.0592 |
0.9898 |
0.8762 |
|
0.0548 |
0.9900 |
0.8762 |
H9 |
-0.0592 |
0.9898 |
-0.8762 |
|
0.0548 |
0.9900 |
-0.8762 |
H10 |
-1.0966 |
-1.2987 |
0.8744 |
|
-1.2384 |
-1.1643 |
0.8744 |
H11 |
-1.0966 |
-1.2987 |
-0.8744 |
|
-1.2384 |
-1.1643 |
-0.8744 |
H12 |
-3.3474 |
-0.6763 |
0.0000 |
|
-3.4029 |
-0.2876 |
0.0000 |
H13 |
-2.6507 |
0.6822 |
0.8806 |
|
-2.5549 |
0.9820 |
0.8806 |
H14 |
-2.6507 |
0.6822 |
-0.8806 |
|
-2.5549 |
0.9820 |
-0.8806 |
H15 |
3.2263 |
0.2356 |
0.0000 |
|
3.2320 |
-0.1363 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
|
1.5177 |
2.5424 |
3.9064 |
1.4269 |
1.0972 |
1.0972 |
2.1331 |
2.1331 |
2.7715 |
2.7715 |
4.7137 |
4.2279 |
4.2279 |
1.9599 |
C2 |
1.5177 |
|
1.5286 |
2.5484 |
2.3871 |
2.1538 |
2.1538 |
1.0933 |
1.0933 |
2.1559 |
2.1559 |
3.4979 |
2.8142 |
2.8142 |
3.2280 |
C3 |
2.5424 |
1.5286 |
|
1.5280 |
3.7690 |
2.7849 |
2.7849 |
2.1620 |
2.1620 |
1.0942 |
1.0942 |
2.1776 |
2.1747 |
2.1747 |
4.4837 |
C4 |
3.9064 |
2.5484 |
1.5280 |
| 4.9352 |
4.2067 |
4.2067 |
2.7872 |
2.7872 |
2.1537 |
2.1537 |
1.0908 |
1.0917 |
1.0917 |
5.7612 |
O5 |
1.4269 |
2.3871 |
3.7690 |
4.9352 |
| 2.0843 |
2.0843 |
2.5985 |
2.5985 |
4.0733 |
4.0733 |
5.8671 |
5.0926 |
5.0926 |
0.9609 |
H6 |
1.0972 |
2.1538 |
2.7849 |
4.2067 |
2.0843 |
| 1.7701 |
2.4863 |
3.0469 |
2.5637 |
3.1094 |
4.8865 |
4.4260 |
4.7652 |
2.3326 |
H7 |
1.0972 |
2.1538 |
2.7849 |
4.2067 |
2.0843 |
1.7701 |
| 3.0469 |
2.4863 |
3.1094 |
2.5637 |
4.8865 |
4.7652 |
4.4260 |
2.3326 |
H8 |
2.1331 |
1.0933 |
2.1620 |
2.7872 |
2.5985 |
2.4863 |
3.0469 |
| 1.7524 |
2.5126 |
3.0623 |
3.7889 |
2.6097 |
3.1460 |
3.4830 |
H9 |
2.1331 |
1.0933 |
2.1620 |
2.7872 |
2.5985 |
3.0469 |
2.4863 |
1.7524 |
| 3.0623 |
2.5126 |
3.7889 |
3.1460 |
2.6097 |
3.4830 |
H10 |
2.7715 |
2.1559 |
1.0942 |
2.1537 |
4.0733 |
2.5637 |
3.1094 |
2.5126 |
3.0623 |
| 1.7488 |
2.4937 |
2.5179 |
3.0692 |
4.6697 |
H11 |
2.7715 |
2.1559 |
1.0942 |
2.1537 |
4.0733 |
3.1094 |
2.5637 |
3.0623 |
2.5126 |
1.7488 |
| 2.4937 |
3.0692 |
2.5179 |
4.6697 |
H12 |
4.7137 |
3.4979 |
2.1776 |
1.0908 |
5.8671 |
4.8865 |
4.8865 |
3.7889 |
3.7889 |
2.4937 |
2.4937 |
| 1.7625 |
1.7625 |
6.6367 |
H13 |
4.2279 |
2.8142 |
2.1747 |
1.0917 |
5.0926 |
4.4260 |
4.7652 |
2.6097 |
3.1460 |
2.5179 |
3.0692 |
1.7625 |
| 1.7613 |
5.9594 |
H14 |
4.2279 |
2.8142 |
2.1747 |
1.0917 |
5.0926 |
4.7652 |
4.4260 |
3.1460 |
2.6097 |
3.0692 |
2.5179 |
1.7625 |
1.7613 |
| 5.9594 |
H15 |
1.9599 |
3.2280 |
4.4837 |
5.7612 |
0.9609 |
2.3326 |
2.3326 |
3.4830 |
3.4830 |
4.6697 |
4.6697 |
6.6367 |
5.9594 |
5.9594 |
|
Maximum atom distance is 6.6367Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
113.147 |
|
C2 |
C1 |
O5 |
108.282 |
C2 |
C3 |
C4 |
112.974 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
108.474 |
|
C1 |
C2 |
H9 |
108.474 |
C1 |
O5 |
H15 |
108.752 |
|
C2 |
C1 |
H6 |
109.865 |
C2 |
C1 |
H7 |
109.865 |
|
C2 |
C3 |
H10 |
109.451 |
C2 |
C3 |
H11 |
109.451 |
|
C3 |
C2 |
H8 |
109.990 |
C3 |
C2 |
H9 |
109.990 |
|
C3 |
C4 |
H12 |
111.418 |
C3 |
C4 |
H13 |
111.136 |
|
C3 |
C4 |
H14 |
111.136 |
C4 |
C3 |
H10 |
109.320 |
|
C4 |
C3 |
H11 |
109.320 |
O5 |
C1 |
H6 |
110.648 |
|
O5 |
C1 |
H7 |
110.648 |
H6 |
C1 |
H7 |
107.534 |
|
H8 |
C2 |
H9 |
106.533 |
H10 |
C3 |
H11 |
106.092 |
|
H12 |
C4 |
H13 |
107.716 |
H12 |
C4 |
H14 |
107.716 |
|
H13 |
C4 |
H14 |
107.538 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.