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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
PBEPBEultrafine/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3548 |
-0.3494 |
0.0000 |
|
1.3068 |
-0.4998 |
0.0000 |
| C2 |
0.0000 |
0.3403 |
0.0000 |
|
0.0383 |
0.3382 |
0.0000 |
| C3 |
-1.1725 |
-0.6431 |
0.0000 |
|
-1.2375 |
-0.5069 |
0.0000 |
| C4 |
-2.5342 |
0.0537 |
0.0000 |
|
-2.5121 |
0.3388 |
0.0000 |
| O5 |
2.3715 |
0.6592 |
0.0000 |
|
2.4307 |
0.3879 |
0.0000 |
| H6 |
1.4417 |
-0.9995 |
0.8923 |
|
1.3199 |
-1.1555 |
0.8923 |
| H7 |
1.4417 |
-0.9995 |
-0.8923 |
|
1.3199 |
-1.1555 |
-0.8923 |
| H8 |
-0.0589 |
0.9970 |
0.8831 |
|
0.0538 |
0.9972 |
0.8831 |
| H9 |
-0.0589 |
0.9970 |
-0.8831 |
|
0.0538 |
0.9972 |
-0.8831 |
| H10 |
-1.0977 |
-1.3023 |
0.8809 |
|
-1.2374 |
-1.1704 |
0.8809 |
| H11 |
-1.0977 |
-1.3023 |
-0.8809 |
|
-1.2374 |
-1.1704 |
-0.8809 |
| H12 |
-3.3592 |
-0.6724 |
0.0000 |
|
-3.4136 |
-0.2898 |
0.0000 |
| H13 |
-2.6517 |
0.6937 |
0.8869 |
|
-2.5567 |
0.9879 |
0.8869 |
| H14 |
-2.6517 |
0.6937 |
-0.8869 |
|
-2.5567 |
0.9879 |
-0.8869 |
| H15 |
3.2319 |
0.2118 |
0.0000 |
|
3.2352 |
-0.1535 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5203 |
2.5443 |
3.9099 |
1.4321 |
1.1075 |
1.1075 |
2.1426 |
2.1426 |
2.7747 |
2.7747 |
4.7251 |
4.2340 |
4.2340 |
1.9592 |
| C2 |
1.5203 |
|
1.5303 |
2.5504 |
2.3929 |
2.1610 |
2.1610 |
1.1020 |
1.1020 |
2.1632 |
2.1632 |
3.5086 |
2.8183 |
2.8183 |
3.2345 |
| C3 |
2.5443 |
1.5303 |
|
1.5296 |
3.7757 |
2.7852 |
2.7852 |
2.1702 |
2.1702 |
1.1028 |
1.1028 |
2.1869 |
2.1821 |
2.1821 |
4.4867 |
| C4 |
3.9099 |
2.5504 |
1.5296 |
| 4.9430 |
4.2087 |
4.2087 |
2.7923 |
2.7923 |
2.1630 |
2.1630 |
1.0990 |
1.1000 |
1.1000 |
5.7683 |
| O5 |
1.4321 |
2.3929 |
3.7757 |
4.9430 |
| 2.1005 |
2.1005 |
2.6078 |
2.6078 |
4.0815 |
4.0815 |
5.8834 |
5.1010 |
5.1010 |
0.9698 |
| H6 |
1.1075 |
2.1610 |
2.7852 |
4.2087 |
2.1005 |
| 1.7846 |
2.4975 |
3.0643 |
2.5574 |
3.1120 |
4.8941 |
4.4297 |
4.7737 |
2.3385 |
| H7 |
1.1075 |
2.1610 |
2.7852 |
4.2087 |
2.1005 |
1.7846 |
| 3.0643 |
2.4975 |
3.1120 |
2.5574 |
4.8941 |
4.7737 |
4.4297 |
2.3385 |
| H8 |
2.1426 |
1.1020 |
2.1702 |
2.7923 |
2.6078 |
2.4975 |
3.0643 |
| 1.7662 |
2.5231 |
3.0786 |
3.8025 |
2.6105 |
3.1540 |
3.4965 |
| H9 |
2.1426 |
1.1020 |
2.1702 |
2.7923 |
2.6078 |
3.0643 |
2.4975 |
1.7662 |
| 3.0786 |
2.5231 |
3.8025 |
3.1540 |
2.6105 |
3.4965 |
| H10 |
2.7747 |
2.1632 |
1.1028 |
2.1630 |
4.0815 |
2.5574 |
3.1120 |
2.5231 |
3.0786 |
| 1.7619 |
2.5075 |
2.5296 |
3.0861 |
4.6706 |
| H11 |
2.7747 |
2.1632 |
1.1028 |
2.1630 |
4.0815 |
3.1120 |
2.5574 |
3.0786 |
2.5231 |
1.7619 |
| 2.5075 |
3.0861 |
2.5296 |
4.6706 |
| H12 |
4.7251 |
3.5086 |
2.1869 |
1.0990 |
5.8834 |
4.8941 |
4.8941 |
3.8025 |
3.8025 |
2.5075 |
2.5075 |
| 1.7758 |
1.7758 |
6.6502 |
| H13 |
4.2340 |
2.8183 |
2.1821 |
1.1000 |
5.1010 |
4.4297 |
4.7737 |
2.6105 |
3.1540 |
2.5296 |
3.0861 |
1.7758 |
| 1.7738 |
5.9695 |
| H14 |
4.2340 |
2.8183 |
2.1821 |
1.1000 |
5.1010 |
4.7737 |
4.4297 |
3.1540 |
2.6105 |
3.0861 |
2.5296 |
1.7758 |
1.7738 |
| 5.9695 |
| H15 |
1.9592 |
3.2345 |
4.4867 |
5.7683 |
0.9698 |
2.3385 |
2.3385 |
3.4965 |
3.4965 |
4.6706 |
4.6706 |
6.6502 |
5.9695 |
5.9695 |
|
Maximum atom distance is 6.6502Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.033 |
|
C2 |
C1 |
O5 |
108.249 |
|
C2 |
C3 |
C4 |
112.914 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
108.537 |
|
C1 |
C2 |
H9 |
108.537 |
|
C1 |
O5 |
H15 |
107.757 |
|
C2 |
C1 |
H6 |
109.648 |
|
C2 |
C1 |
H7 |
109.648 |
|
C2 |
C3 |
H10 |
109.398 |
|
C2 |
C3 |
H11 |
109.398 |
|
C3 |
C2 |
H8 |
109.997 |
|
C3 |
C2 |
H9 |
109.997 |
|
C3 |
C4 |
H12 |
111.549 |
|
C3 |
C4 |
H13 |
111.105 |
|
C3 |
C4 |
H14 |
111.105 |
|
C4 |
C3 |
H10 |
109.434 |
|
C4 |
C3 |
H11 |
109.434 |
|
O5 |
C1 |
H6 |
110.963 |
|
O5 |
C1 |
H7 |
110.963 |
|
H6 |
C1 |
H7 |
107.363 |
|
H8 |
C2 |
H9 |
106.514 |
|
H10 |
C3 |
H11 |
106.029 |
|
H12 |
C4 |
H13 |
107.714 |
|
H12 |
C4 |
H14 |
107.714 |
|
H13 |
C4 |
H14 |
107.466 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.