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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
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3498 |
-0.3396 |
0.0000 |
|
-1.3023 |
0.4912 |
0.0000 |
| C2 |
0.0000 |
0.3435 |
0.0000 |
|
-0.0392 |
-0.3413 |
0.0000 |
| C3 |
-1.1604 |
-0.6439 |
0.0000 |
|
1.2262 |
0.5074 |
0.0000 |
| C4 |
-2.5191 |
0.0437 |
0.0000 |
|
2.4977 |
-0.3305 |
0.0000 |
| O5 |
2.3465 |
0.6518 |
0.0000 |
|
-2.4055 |
-0.3801 |
0.0000 |
| H6 |
1.4548 |
-0.9700 |
0.8779 |
|
-1.3348 |
1.1295 |
0.8779 |
| H7 |
1.4548 |
-0.9700 |
-0.8779 |
|
-1.3348 |
1.1295 |
-0.8779 |
| H8 |
-0.0608 |
0.9883 |
0.8703 |
|
-0.0522 |
-0.9888 |
0.8703 |
| H9 |
-0.0608 |
0.9883 |
-0.8703 |
|
-0.0522 |
-0.9888 |
-0.8703 |
| H10 |
-1.0864 |
-1.2911 |
0.8692 |
|
1.2264 |
1.1588 |
0.8692 |
| H11 |
-1.0864 |
-1.2911 |
-0.8692 |
|
1.2264 |
1.1588 |
-0.8692 |
| H12 |
-3.3243 |
-0.6808 |
0.0000 |
|
3.3802 |
0.2975 |
0.0000 |
| H13 |
-2.6384 |
0.6721 |
0.8753 |
|
2.5446 |
-0.9684 |
0.8753 |
| H14 |
-2.6384 |
0.6721 |
-0.8753 |
|
2.5446 |
-0.9684 |
-0.8753 |
| H15 |
3.1913 |
0.2452 |
0.0000 |
|
-3.1985 |
0.1201 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5129 |
2.5286 |
3.8879 |
1.4058 |
1.0859 |
1.0859 |
2.1238 |
2.1238 |
2.7561 |
2.7561 |
4.6866 |
4.2066 |
4.2066 |
1.9321 |
| C2 |
1.5129 |
|
1.5236 |
2.5369 |
2.3667 |
2.1477 |
2.1477 |
1.0848 |
1.0848 |
2.1465 |
2.1465 |
3.4785 |
2.7991 |
2.7991 |
3.1929 |
| C3 |
2.5286 |
1.5236 |
|
1.5227 |
3.7386 |
2.7779 |
2.7779 |
2.1518 |
2.1518 |
1.0862 |
1.0862 |
2.1642 |
2.1639 |
2.1639 |
4.4416 |
| C4 |
3.8879 |
2.5369 |
1.5227 |
| 4.9034 |
4.1941 |
4.1941 |
2.7736 |
2.7736 |
2.1423 |
2.1423 |
1.0832 |
1.0841 |
1.0841 |
5.7140 |
| O5 |
1.4058 |
2.3667 |
3.7386 |
4.9034 |
| 2.0484 |
2.0484 |
2.5818 |
2.5818 |
4.0392 |
4.0392 |
5.8253 |
5.0612 |
5.0612 |
0.9376 |
| H6 |
1.0859 |
2.1477 |
2.7779 |
4.1941 |
2.0484 |
| 1.7559 |
2.4763 |
3.0312 |
2.5614 |
3.1005 |
4.8677 |
4.4103 |
4.7460 |
2.2941 |
| H7 |
1.0859 |
2.1477 |
2.7779 |
4.1941 |
2.0484 |
1.7559 |
| 3.0312 |
2.4763 |
3.1005 |
2.5614 |
4.8677 |
4.7460 |
4.4103 |
2.2941 |
| H8 |
2.1238 |
1.0848 |
2.1518 |
2.7736 |
2.5818 |
2.4763 |
3.0312 |
| 1.7405 |
2.4994 |
3.0451 |
3.7674 |
2.5968 |
3.1290 |
3.4476 |
| H9 |
2.1238 |
1.0848 |
2.1518 |
2.7736 |
2.5818 |
3.0312 |
2.4763 |
1.7405 |
| 3.0451 |
2.4994 |
3.7674 |
3.1290 |
2.5968 |
3.4476 |
| H10 |
2.7561 |
2.1465 |
1.0862 |
2.1423 |
4.0392 |
2.5614 |
3.1005 |
2.4994 |
3.0451 |
| 1.7384 |
2.4771 |
2.5025 |
3.0505 |
4.6276 |
| H11 |
2.7561 |
2.1465 |
1.0862 |
2.1423 |
4.0392 |
3.1005 |
2.5614 |
3.0451 |
2.4994 |
1.7384 |
| 2.4771 |
3.0505 |
2.5025 |
4.6276 |
| H12 |
4.6866 |
3.4785 |
2.1642 |
1.0832 |
5.8253 |
4.8677 |
4.8677 |
3.7674 |
3.7674 |
2.4771 |
2.4771 |
| 1.7513 |
1.7513 |
6.5811 |
| H13 |
4.2066 |
2.7991 |
2.1639 |
1.0841 |
5.0612 |
4.4103 |
4.7460 |
2.5968 |
3.1290 |
2.5025 |
3.0505 |
1.7513 |
| 1.7505 |
5.9105 |
| H14 |
4.2066 |
2.7991 |
2.1639 |
1.0841 |
5.0612 |
4.7460 |
4.4103 |
3.1290 |
2.5968 |
3.0505 |
2.5025 |
1.7513 |
1.7505 |
| 5.9105 |
| H15 |
1.9321 |
3.1929 |
4.4416 |
5.7140 |
0.9376 |
2.2941 |
2.2941 |
3.4476 |
3.4476 |
4.6276 |
4.6276 |
6.5811 |
5.9105 |
5.9105 |
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Maximum atom distance is 6.5811Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.762 |
|
C2 |
C1 |
O5 |
108.309 |
|
C2 |
C3 |
C4 |
112.764 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
108.567 |
|
C1 |
C2 |
H9 |
108.567 |
|
C1 |
O5 |
H15 |
109.451 |
|
C2 |
C1 |
H6 |
110.389 |
|
C2 |
C1 |
H7 |
110.389 |
|
C2 |
C3 |
H10 |
109.527 |
|
C2 |
C3 |
H11 |
109.527 |
|
C3 |
C2 |
H8 |
110.027 |
|
C3 |
C2 |
H9 |
110.027 |
|
C3 |
C4 |
H12 |
111.180 |
|
C3 |
C4 |
H13 |
111.095 |
|
C3 |
C4 |
H14 |
111.095 |
|
C4 |
C3 |
H10 |
109.258 |
|
C4 |
C3 |
H11 |
109.258 |
|
O5 |
C1 |
H6 |
109.930 |
|
O5 |
C1 |
H7 |
109.930 |
|
H6 |
C1 |
H7 |
107.895 |
|
H8 |
C2 |
H9 |
106.691 |
|
H10 |
C3 |
H11 |
106.299 |
|
H12 |
C4 |
H13 |
107.815 |
|
H12 |
C4 |
H14 |
107.815 |
|
H13 |
C4 |
H14 |
107.680 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.