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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
PBEPBE/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3709 |
-0.3920 |
0.0000 |
|
-1.3158 |
0.5494 |
0.0000 |
| C2 |
0.0000 |
0.3587 |
0.0000 |
|
-0.0419 |
-0.3563 |
0.0000 |
| C3 |
-1.2078 |
-0.6283 |
0.0000 |
|
1.2729 |
0.4829 |
0.0000 |
| C4 |
-2.5751 |
0.1127 |
0.0000 |
|
2.5443 |
-0.4128 |
0.0000 |
| O5 |
2.4367 |
0.6296 |
0.0000 |
|
-2.4936 |
-0.3406 |
0.0000 |
| H6 |
1.4219 |
-1.0606 |
0.9016 |
|
-1.2883 |
1.2195 |
0.9016 |
| H7 |
1.4219 |
-1.0606 |
-0.9016 |
|
-1.2883 |
1.2195 |
-0.9016 |
| H8 |
-0.0511 |
1.0136 |
0.8941 |
|
-0.0676 |
-1.0127 |
0.8941 |
| H9 |
-0.0511 |
1.0136 |
-0.8941 |
|
-0.0676 |
-1.0127 |
-0.8941 |
| H10 |
-1.1441 |
-1.2842 |
0.8931 |
|
1.2863 |
1.1418 |
0.8931 |
| H11 |
-1.1441 |
-1.2842 |
-0.8931 |
|
1.2863 |
1.1418 |
-0.8931 |
| H12 |
-3.4110 |
-0.6119 |
0.0000 |
|
3.4591 |
0.2092 |
0.0000 |
| H13 |
-2.6719 |
0.7542 |
0.8959 |
|
2.5655 |
-1.0612 |
0.8959 |
| H14 |
-2.6719 |
0.7542 |
-0.8959 |
|
2.5655 |
-1.0612 |
-0.8959 |
| H15 |
3.2793 |
0.0218 |
0.0000 |
|
-3.2594 |
0.3615 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5630 |
2.5895 |
3.9782 |
1.4763 |
1.1236 |
1.1236 |
2.1903 |
2.1903 |
2.8141 |
2.8141 |
4.7870 |
4.2966 |
4.2966 |
1.9527 |
| C2 |
1.5630 |
|
1.5598 |
2.5868 |
2.4517 |
2.2021 |
2.2021 |
1.1095 |
1.1095 |
2.1923 |
2.1923 |
3.5464 |
2.8457 |
2.8457 |
3.2966 |
| C3 |
2.5895 |
1.5598 |
|
1.5552 |
3.8555 |
2.8134 |
2.8134 |
2.1984 |
2.1984 |
1.1099 |
1.1099 |
2.2033 |
2.2040 |
2.2040 |
4.5339 |
| C4 |
3.9782 |
2.5868 |
1.5552 |
| 5.0384 |
4.2622 |
4.2622 |
2.8252 |
2.8252 |
2.1902 |
2.1902 |
1.1062 |
1.1061 |
1.1061 |
5.8551 |
| O5 |
1.4763 |
2.4517 |
3.8555 |
5.0384 |
| 2.1678 |
2.1678 |
2.6714 |
2.6714 |
4.1573 |
4.1573 |
5.9781 |
5.1881 |
5.1881 |
1.0389 |
| H6 |
1.1236 |
2.2021 |
2.8134 |
4.2622 |
2.1678 |
| 1.8031 |
2.5441 |
3.1140 |
2.5758 |
3.1394 |
4.9367 |
4.4781 |
4.8253 |
2.3311 |
| H7 |
1.1236 |
2.2021 |
2.8134 |
4.2622 |
2.1678 |
1.8031 |
| 3.1140 |
2.5441 |
3.1394 |
2.5758 |
4.9367 |
4.8253 |
4.4781 |
2.3311 |
| H8 |
2.1903 |
1.1095 |
2.1984 |
2.8252 |
2.6714 |
2.5441 |
3.1140 |
| 1.7882 |
2.5446 |
3.1095 |
3.8380 |
2.6335 |
3.1842 |
3.5882 |
| H9 |
2.1903 |
1.1095 |
2.1984 |
2.8252 |
2.6714 |
3.1140 |
2.5441 |
1.7882 |
| 3.1095 |
2.5446 |
3.8380 |
3.1842 |
2.6335 |
3.5882 |
| H10 |
2.8141 |
2.1923 |
1.1099 |
2.1902 |
4.1573 |
2.5758 |
3.1394 |
2.5446 |
3.1095 |
| 1.7862 |
2.5275 |
2.5474 |
3.1128 |
4.6979 |
| H11 |
2.8141 |
2.1923 |
1.1099 |
2.1902 |
4.1573 |
3.1394 |
2.5758 |
3.1095 |
2.5446 |
1.7862 |
| 2.5275 |
3.1128 |
2.5474 |
4.6979 |
| H12 |
4.7870 |
3.5464 |
2.2033 |
1.1062 |
5.9781 |
4.9367 |
4.9367 |
3.8380 |
3.8380 |
2.5275 |
2.5275 |
| 1.7931 |
1.7931 |
6.7202 |
| H13 |
4.2966 |
2.8457 |
2.2040 |
1.1061 |
5.1881 |
4.4781 |
4.8253 |
2.6335 |
3.1842 |
2.5474 |
3.1128 |
1.7931 |
| 1.7917 |
6.0626 |
| H14 |
4.2966 |
2.8457 |
2.2040 |
1.1061 |
5.1881 |
4.8253 |
4.4781 |
3.1842 |
2.6335 |
3.1128 |
2.5474 |
1.7931 |
1.7917 |
| 6.0626 |
| H15 |
1.9527 |
3.2966 |
4.5339 |
5.8551 |
1.0389 |
2.3311 |
2.3311 |
3.5882 |
3.5882 |
4.6979 |
4.6979 |
6.7202 |
6.0626 |
6.0626 |
|
Maximum atom distance is 6.7202Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.038 |
|
C2 |
C1 |
O5 |
107.508 |
|
C2 |
C3 |
C4 |
112.287 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
108.901 |
|
C1 |
C2 |
H9 |
108.901 |
|
C1 |
O5 |
H15 |
100.406 |
|
C2 |
C1 |
H6 |
109.004 |
|
C2 |
C1 |
H7 |
109.004 |
|
C2 |
C3 |
H10 |
109.243 |
|
C2 |
C3 |
H11 |
109.243 |
|
C3 |
C2 |
H8 |
109.745 |
|
C3 |
C2 |
H9 |
109.745 |
|
C3 |
C4 |
H12 |
110.622 |
|
C3 |
C4 |
H13 |
110.686 |
|
C3 |
C4 |
H14 |
110.686 |
|
C4 |
C3 |
H10 |
109.389 |
|
C4 |
C3 |
H11 |
109.389 |
|
O5 |
C1 |
H6 |
112.272 |
|
O5 |
C1 |
H7 |
112.272 |
|
H6 |
C1 |
H7 |
106.716 |
|
H8 |
C2 |
H9 |
107.393 |
|
H10 |
C3 |
H11 |
107.155 |
|
H12 |
C4 |
H13 |
108.289 |
|
H12 |
C4 |
H14 |
108.289 |
|
H13 |
C4 |
H14 |
108.176 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.