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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 C1
1910171554
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 INChIKey=LRHPLDYGYMQRHN-UHFFFAOYSA-N
wB97X-D/aug-cc-pVTZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.4328 |
0.5149 |
0.2312 |
|
-1.4428 |
0.5005 |
0.1987 |
C2 |
-0.0013 |
0.6935 |
-0.2262 |
|
-0.0065 |
0.6856 |
-0.2491 |
C3 |
-0.9580 |
-0.3437 |
0.3505 |
|
0.9590 |
-0.3174 |
0.3718 |
C4 |
-2.3896 |
-0.1455 |
-0.1315 |
|
2.3928 |
-0.1136 |
-0.1013 |
O5 |
1.9174 |
-0.7225 |
-0.2580 |
|
-1.9035 |
-0.7596 |
-0.2542 |
H6 |
2.0409 |
1.3451 |
-0.1459 |
|
-2.0588 |
1.3086 |
-0.2121 |
H7 |
1.4738 |
0.5424 |
1.3275 |
|
-1.4963 |
0.5636 |
1.2930 |
H8 |
-0.3294 |
1.6962 |
0.0614 |
|
0.3036 |
1.7021 |
0.0085 |
H9 |
-0.0261 |
0.6511 |
-1.3181 |
|
0.0311 |
0.6075 |
-1.3387 |
H10 |
-0.9273 |
-0.2892 |
1.4423 |
|
0.9154 |
-0.2273 |
1.4608 |
H11 |
-0.6097 |
-1.3401 |
0.0774 |
|
0.6286 |
-1.3274 |
0.1283 |
H12 |
-3.0578 |
-0.8950 |
0.2931 |
|
3.0672 |
-0.8384 |
0.3550 |
H13 |
-2.7683 |
0.8385 |
0.1515 |
|
2.7538 |
0.8848 |
0.1529 |
H14 |
-2.4499 |
-0.2240 |
-1.2183 |
|
2.4663 |
-0.2270 |
-1.1842 |
H15 |
2.8115 |
-0.8601 |
0.0500 |
|
-2.7989 |
-0.9004 |
0.0487 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
|
1.5158 |
2.5431 |
3.8960 |
1.4161 |
1.0960 |
1.0974 |
2.1283 |
2.1324 |
2.7719 |
2.7635 |
4.7071 |
4.2144 |
4.2098 |
1.9555 |
C2 |
1.5158 |
|
1.5244 |
2.5332 |
2.3848 |
2.1451 |
2.1477 |
1.0935 |
1.0930 |
2.1464 |
2.1443 |
3.4835 |
2.7965 |
2.7968 |
3.2252 |
C3 |
2.5431 |
1.5244 |
|
1.5236 |
2.9634 |
3.4774 |
2.7665 |
2.1540 |
2.1546 |
1.0936 |
1.0903 |
2.1717 |
2.1713 |
2.1682 |
3.8166 |
C4 |
3.8960 |
2.5332 |
1.5236 |
| 4.3473 |
4.6746 |
4.1867 |
2.7701 |
2.7621 |
2.1531 |
2.1538 |
1.0901 |
1.0916 |
1.0913 |
5.2531 |
O5 |
1.4161 |
2.3848 |
2.9634 |
4.3473 |
| 2.0744 |
2.0762 |
3.3166 |
2.6053 |
3.3423 |
2.6230 |
5.0085 |
4.9558 |
4.4993 |
0.9557 |
H6 |
1.0960 |
2.1451 |
3.4774 |
4.6746 |
2.0744 |
| 1.7711 |
2.4051 |
2.4755 |
3.7421 |
3.7797 |
5.5863 |
4.8450 |
4.8764 |
2.3442 |
H7 |
1.0974 |
2.1477 |
2.7665 |
4.1867 |
2.0762 |
1.7711 |
| 2.4871 |
3.0431 |
2.5437 |
3.0737 |
4.8653 |
4.4121 |
4.7396 |
2.3213 |
H8 |
2.1283 |
1.0935 |
2.1540 |
2.7701 |
3.3166 |
2.4051 |
2.4871 |
| 1.7570 |
2.4912 |
3.0493 |
3.7699 |
2.5869 |
3.1339 |
4.0496 |
H9 |
2.1324 |
1.0930 |
2.1546 |
2.7621 |
2.6053 |
2.4755 |
3.0431 |
1.7570 |
| 3.0522 |
2.5006 |
3.7653 |
3.1169 |
2.5789 |
3.4939 |
H10 |
2.7719 |
2.1464 |
1.0936 |
2.1531 |
3.3423 |
3.7421 |
2.5437 |
2.4912 |
3.0522 |
| 1.7516 |
2.4953 |
2.5153 |
3.0661 |
4.0303 |
H11 |
2.7635 |
2.1443 |
1.0903 |
2.1538 |
2.6230 |
3.7797 |
3.0737 |
3.0493 |
2.5006 |
1.7516 |
| 2.4975 |
3.0678 |
2.5121 |
3.4549 |
H12 |
4.7071 |
3.4835 |
2.1717 |
1.0901 |
5.0085 |
5.5863 |
4.8653 |
3.7699 |
3.7653 |
2.4953 |
2.4975 |
| 1.7631 |
1.7618 |
5.8744 |
H13 |
4.2144 |
2.7965 |
2.1713 |
1.0916 |
4.9558 |
4.8450 |
4.4121 |
2.5869 |
3.1169 |
2.5153 |
3.0678 |
1.7631 |
| 1.7626 |
5.8335 |
H14 |
4.2098 |
2.7968 |
2.1682 |
1.0913 |
4.4993 |
4.8764 |
4.7396 |
3.1339 |
2.5789 |
3.0661 |
2.5121 |
1.7618 |
1.7626 |
| 5.4493 |
H15 |
1.9555 |
3.2252 |
3.8166 |
5.2531 |
0.9557 |
2.3442 |
2.3213 |
4.0496 |
3.4939 |
4.0303 |
3.4549 |
5.8744 |
5.8335 |
5.4493 |
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Maximum atom distance is 5.8744Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
113.544 |
|
C2 |
C1 |
O5 |
108.812 |
C2 |
C3 |
C4 |
112.429 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
108.216 |
|
C1 |
C2 |
H9 |
108.560 |
C1 |
O5 |
H15 |
109.543 |
|
C2 |
C1 |
H6 |
109.379 |
C2 |
C1 |
H7 |
109.499 |
|
C2 |
C3 |
H10 |
109.036 |
C2 |
C3 |
H11 |
109.063 |
|
C3 |
C2 |
H8 |
109.640 |
C3 |
C2 |
H9 |
109.712 |
|
C3 |
C4 |
H12 |
111.299 |
C3 |
C4 |
H13 |
111.173 |
|
C3 |
C4 |
H14 |
110.952 |
C4 |
C3 |
H10 |
109.617 |
|
C4 |
C3 |
H11 |
109.865 |
O5 |
C1 |
H6 |
110.689 |
|
O5 |
C1 |
H7 |
110.747 |
H6 |
C1 |
H7 |
107.694 |
|
H8 |
C2 |
H9 |
106.946 |
H10 |
C3 |
H11 |
106.659 |
|
H12 |
C4 |
H13 |
107.825 |
H12 |
C4 |
H14 |
107.734 |
|
H13 |
C4 |
H14 |
107.692 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.