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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
B1B95/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3579 |
-0.3887 |
0.0000 |
|
1.3186 |
-0.5062 |
0.0000 |
| C2 |
0.0000 |
0.3581 |
0.0000 |
|
0.0314 |
0.3567 |
0.0000 |
| C3 |
-1.1985 |
-0.6197 |
0.0000 |
|
-1.2482 |
-0.5123 |
0.0000 |
| C4 |
-2.5540 |
0.1172 |
0.0000 |
|
-2.5339 |
0.3406 |
0.0000 |
| O5 |
2.4189 |
0.6116 |
0.0000 |
|
2.4632 |
0.3972 |
0.0000 |
| H6 |
1.4091 |
-1.0492 |
0.8931 |
|
1.3118 |
-1.1686 |
0.8931 |
| H7 |
1.4091 |
-1.0492 |
-0.8931 |
|
1.3118 |
-1.1686 |
-0.8931 |
| H8 |
-0.0492 |
1.0076 |
0.8861 |
|
0.0393 |
1.0080 |
0.8861 |
| H9 |
-0.0492 |
1.0076 |
-0.8861 |
|
0.0393 |
1.0080 |
-0.8861 |
| H10 |
-1.1361 |
-1.2703 |
0.8852 |
|
-1.2431 |
-1.1658 |
0.8852 |
| H11 |
-1.1361 |
-1.2703 |
-0.8852 |
|
-1.2431 |
-1.1658 |
-0.8852 |
| H12 |
-3.3845 |
-0.5998 |
0.0000 |
|
-3.4241 |
-0.3008 |
0.0000 |
| H13 |
-2.6493 |
0.7537 |
0.8884 |
|
-2.5730 |
0.9830 |
0.8884 |
| H14 |
-2.6493 |
0.7537 |
-0.8884 |
|
-2.5730 |
0.9830 |
-0.8884 |
| H15 |
3.2529 |
0.0222 |
0.0000 |
|
3.2423 |
-0.2629 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5497 |
2.5668 |
3.9445 |
1.4582 |
1.1120 |
1.1120 |
2.1713 |
2.1713 |
2.7894 |
2.7894 |
4.7471 |
4.2604 |
4.2604 |
1.9390 |
| C2 |
1.5497 |
|
1.5468 |
2.5654 |
2.4321 |
2.1826 |
2.1826 |
1.0998 |
1.0998 |
2.1739 |
2.1739 |
3.5174 |
2.8221 |
2.8221 |
3.2701 |
| C3 |
2.5668 |
1.5468 |
|
1.5428 |
3.8212 |
2.7896 |
2.7896 |
2.1804 |
2.1804 |
1.1003 |
1.1003 |
2.1861 |
2.1863 |
2.1863 |
4.4974 |
| C4 |
3.9445 |
2.5654 |
1.5428 |
| 4.9974 |
4.2267 |
4.2267 |
2.8022 |
2.8022 |
2.1723 |
2.1723 |
1.0971 |
1.0970 |
1.0970 |
5.8077 |
| O5 |
1.4582 |
2.4321 |
3.8212 |
4.9974 |
| 2.1390 |
2.1390 |
2.6521 |
2.6521 |
4.1186 |
4.1186 |
5.9285 |
5.1474 |
5.1474 |
1.0212 |
| H6 |
1.1120 |
2.1826 |
2.7896 |
4.2267 |
2.1390 |
| 1.7862 |
2.5213 |
3.0859 |
2.5549 |
3.1128 |
4.8968 |
4.4408 |
4.7848 |
2.3119 |
| H7 |
1.1120 |
2.1826 |
2.7896 |
4.2267 |
2.1390 |
1.7862 |
| 3.0859 |
2.5213 |
3.1128 |
2.5549 |
4.8968 |
4.7848 |
4.4408 |
2.3119 |
| H8 |
2.1713 |
1.0998 |
2.1804 |
2.8022 |
2.6521 |
2.5213 |
3.0859 |
| 1.7723 |
2.5239 |
3.0835 |
3.8070 |
2.6124 |
3.1581 |
3.5581 |
| H9 |
2.1713 |
1.0998 |
2.1804 |
2.8022 |
2.6521 |
3.0859 |
2.5213 |
1.7723 |
| 3.0835 |
2.5239 |
3.8070 |
3.1581 |
2.6124 |
3.5581 |
| H10 |
2.7894 |
2.1739 |
1.1003 |
2.1723 |
4.1186 |
2.5549 |
3.1128 |
2.5239 |
3.0835 |
| 1.7704 |
2.5077 |
2.5271 |
3.0873 |
4.6602 |
| H11 |
2.7894 |
2.1739 |
1.1003 |
2.1723 |
4.1186 |
3.1128 |
2.5549 |
3.0835 |
2.5239 |
1.7704 |
| 2.5077 |
3.0873 |
2.5271 |
4.6602 |
| H12 |
4.7471 |
3.5174 |
2.1861 |
1.0971 |
5.9285 |
4.8968 |
4.8968 |
3.8070 |
3.8070 |
2.5077 |
2.5077 |
| 1.7781 |
1.7781 |
6.6665 |
| H13 |
4.2604 |
2.8221 |
2.1863 |
1.0970 |
5.1474 |
4.4408 |
4.7848 |
2.6124 |
3.1581 |
2.5271 |
3.0873 |
1.7781 |
| 1.7767 |
6.0133 |
| H14 |
4.2604 |
2.8221 |
2.1863 |
1.0970 |
5.1474 |
4.7848 |
4.4408 |
3.1581 |
2.6124 |
3.0873 |
2.5271 |
1.7781 |
1.7767 |
| 6.0133 |
| H15 |
1.9390 |
3.2701 |
4.4974 |
5.8077 |
1.0212 |
2.3119 |
2.3119 |
3.5581 |
3.5581 |
4.6602 |
4.6602 |
6.6665 |
6.0133 |
6.0133 |
|
Maximum atom distance is 6.6665Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.984 |
|
C2 |
C1 |
O5 |
107.879 |
|
C2 |
C3 |
C4 |
112.264 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
108.893 |
|
C1 |
C2 |
H9 |
108.893 |
|
C1 |
O5 |
H15 |
101.441 |
|
C2 |
C1 |
H6 |
109.064 |
|
C2 |
C1 |
H7 |
109.064 |
|
C2 |
C3 |
H10 |
109.257 |
|
C2 |
C3 |
H11 |
109.257 |
|
C3 |
C2 |
H8 |
109.796 |
|
C3 |
C2 |
H9 |
109.796 |
|
C3 |
C4 |
H12 |
110.668 |
|
C3 |
C4 |
H13 |
110.695 |
|
C3 |
C4 |
H14 |
110.695 |
|
C4 |
C3 |
H10 |
109.402 |
|
C4 |
C3 |
H11 |
109.402 |
|
O5 |
C1 |
H6 |
111.956 |
|
O5 |
C1 |
H7 |
111.956 |
|
H6 |
C1 |
H7 |
106.868 |
|
H8 |
C2 |
H9 |
107.360 |
|
H10 |
C3 |
H11 |
107.122 |
|
H12 |
C4 |
H13 |
108.268 |
|
H12 |
C4 |
H14 |
108.268 |
|
H13 |
C4 |
H14 |
108.154 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.