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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 C5H12O (2-Butanol, 3-methyl-)
1A C1
1910171554
InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3 INChIKey=MXLMTQWGSQIYOW-UHFFFAOYSA-N
mPW1PW91/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.5726 |
-1.1429 |
0.0730 |
|
1.6444 |
-1.0360 |
0.0863 |
| H2 |
-2.5485 |
-1.0781 |
-0.4251 |
|
2.6150 |
-0.9115 |
-0.4108 |
| H3 |
-1.1080 |
-2.0956 |
-0.1987 |
|
1.2442 |
-2.0197 |
-0.1773 |
| H4 |
-1.7520 |
-1.1473 |
1.1580 |
|
1.8211 |
-1.0185 |
1.1716 |
| C5 |
1.6424 |
1.0557 |
-0.0477 |
|
-1.7083 |
0.9446 |
-0.0603 |
| H6 |
1.3053 |
2.0069 |
0.3801 |
|
-1.4357 |
1.9198 |
0.3592 |
| H7 |
2.6473 |
0.8597 |
0.3515 |
|
-2.6990 |
0.6863 |
0.3390 |
| H8 |
1.7230 |
1.1644 |
-1.1371 |
|
-1.7934 |
1.0377 |
-1.1508 |
| O9 |
1.2378 |
-1.3302 |
-0.1373 |
|
-1.1471 |
-1.4102 |
-0.1270 |
| H10 |
2.1299 |
-1.4164 |
0.2079 |
|
-2.0323 |
-1.5519 |
0.2175 |
| C11 |
0.7001 |
-0.0849 |
0.3076 |
|
-0.6937 |
-0.1280 |
0.3072 |
| H12 |
0.5737 |
-0.1168 |
1.4065 |
|
-0.5680 |
-0.1415 |
1.4066 |
| C13 |
-0.6890 |
0.0387 |
-0.3208 |
|
0.6857 |
0.0811 |
-0.3200 |
| H14 |
-0.5402 |
0.0103 |
-1.4120 |
|
0.5416 |
0.0329 |
-1.4111 |
| C15 |
-1.3622 |
1.3599 |
0.0450 |
|
1.2695 |
1.4472 |
0.0346 |
| H16 |
-1.4327 |
1.4782 |
1.1360 |
|
1.3295 |
1.5799 |
1.1246 |
| H17 |
-0.8285 |
2.2288 |
-0.3570 |
|
0.6805 |
2.2752 |
-0.3763 |
| H18 |
-2.3837 |
1.3889 |
-0.3542 |
|
2.2877 |
1.5398 |
-0.3631 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
O9 |
H10 |
C11 |
H12 |
C13 |
H14 |
C15 |
H16 |
H17 |
H18 |
| C1 |
|
1.0976 |
1.0943 |
1.0997 |
3.8968 |
4.2777 |
4.6793 |
4.2011 |
2.8246 |
3.7151 |
2.5179 |
2.7273 |
1.5271 |
2.1450 |
2.5118 |
2.8319 |
3.4795 |
2.6926 |
| H2 |
1.0976 |
| 1.7781 |
1.7736 |
4.7180 |
5.0018 |
5.5995 |
4.8766 |
3.8056 |
4.7331 |
3.4752 |
3.7453 |
2.1716 |
2.4883 |
2.7517 |
3.1963 |
3.7281 |
2.4735 |
| H3 |
1.0943 |
1.7781 |
| 1.7762 |
4.1855 |
4.7948 |
4.8102 |
4.4184 |
2.4683 |
3.3332 |
2.7511 |
3.0530 |
2.1784 |
2.4958 |
3.4734 |
3.8287 |
4.3363 |
3.7139 |
| H4 |
1.0997 |
1.7736 |
1.7762 |
| 4.2224 |
4.4611 |
4.9022 |
4.7631 |
3.2635 |
4.0055 |
2.8044 |
2.5559 |
2.1733 |
3.0681 |
2.7707 |
2.6449 |
3.8139 |
3.0196 |
| C5 |
3.8968 |
4.7180 |
4.1855 |
4.2224 |
|
1.0961 |
1.0989 |
1.0978 |
2.4216 |
2.5326 |
1.5215 |
2.1521 |
2.5582 |
2.7781 |
3.0214 |
3.3220 |
2.7527 |
4.0515 |
| H6 |
4.2777 |
5.0018 |
4.7948 |
4.4611 |
1.0961 |
| 1.7658 |
1.7850 |
3.3777 |
3.5254 |
2.1788 |
2.4696 |
2.8884 |
3.2564 |
2.7653 |
2.8892 |
2.2685 |
3.8118 |
| H7 |
4.6793 |
5.5995 |
4.8102 |
4.9022 |
1.0989 |
1.7658 |
| 1.7784 |
2.6497 |
2.3385 |
2.1646 |
2.5232 |
3.5010 |
3.7405 |
4.0522 |
4.2005 |
3.8023 |
5.1077 |
| H8 |
4.2011 |
4.8766 |
4.4184 |
4.7631 |
1.0978 |
1.7850 |
1.7784 |
| 2.7309 |
2.9386 |
2.1666 |
3.0712 |
2.7842 |
2.5553 |
3.3097 |
3.9018 |
2.8726 |
4.1867 |
| O9 |
2.8246 |
3.8056 |
2.4683 |
3.2635 |
2.4216 |
3.3777 |
2.6497 |
2.7309 |
|
0.9604 |
1.4276 |
2.0729 |
2.3707 |
2.5658 |
3.7457 |
4.0792 |
4.1212 |
4.5339 |
| H10 |
3.7151 |
4.7331 |
3.3332 |
4.0055 |
2.5326 |
3.5254 |
2.3385 |
2.9386 |
0.9604 |
| 1.9563 |
2.3553 |
3.2161 |
3.4335 |
4.4642 |
4.6832 |
4.7285 |
5.3440 |
| C11 |
2.5179 |
3.4752 |
2.7511 |
2.8044 |
1.5215 |
2.1788 |
2.1646 |
2.1666 |
1.4276 |
1.9563 |
|
1.1066 |
1.5297 |
2.1223 |
2.5317 |
2.7709 |
2.8516 |
3.4813 |
| H12 |
2.7273 |
3.7453 |
3.0530 |
2.5559 |
2.1521 |
2.4696 |
2.5232 |
3.0712 |
2.0729 |
2.3553 |
1.1066 |
| 2.1453 |
3.0333 |
2.7897 |
2.5774 |
3.2524 |
3.7567 |
| C13 |
1.5271 |
2.1716 |
2.1784 |
2.1733 |
2.5582 |
2.8884 |
3.5010 |
2.7842 |
2.3707 |
3.2161 |
1.5297 |
2.1453 |
|
1.1016 |
1.5273 |
2.1789 |
2.1949 |
2.1670 |
| H14 |
2.1450 |
2.4883 |
2.4958 |
3.0681 |
2.7781 |
3.2564 |
3.7405 |
2.5553 |
2.5658 |
3.4335 |
2.1223 |
3.0333 |
1.1016 |
| 2.1494 |
3.0730 |
2.4735 |
2.5334 |
| C15 |
2.5118 |
2.7517 |
3.4734 |
2.7707 |
3.0214 |
2.7653 |
4.0522 |
3.3097 |
3.7457 |
4.4642 |
2.5317 |
2.7897 |
1.5273 |
2.1494 |
|
1.0997 |
1.0961 |
1.0970 |
| H16 |
2.8319 |
3.1963 |
3.8287 |
2.6449 |
3.3220 |
2.8892 |
4.2005 |
3.9018 |
4.0792 |
4.6832 |
2.7709 |
2.5774 |
2.1789 |
3.0730 |
1.0997 |
| 1.7769 |
1.7700 |
| H17 |
3.4795 |
3.7281 |
4.3363 |
3.8139 |
2.7527 |
2.2685 |
3.8023 |
2.8726 |
4.1212 |
4.7285 |
2.8516 |
3.2524 |
2.1949 |
2.4735 |
1.0961 |
1.7769 |
| 1.7675 |
| H18 |
2.6926 |
2.4735 |
3.7139 |
3.0196 |
4.0515 |
3.8118 |
5.1077 |
4.1867 |
4.5339 |
5.3440 |
3.4813 |
3.7567 |
2.1670 |
2.5334 |
1.0970 |
1.7700 |
1.7675 |
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Maximum atom distance is 5.5995Å
between atoms H2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C13 |
C11 |
110.918 |
|
C1 |
C13 |
C15 |
110.643 |
|
C5 |
C11 |
O9 |
110.357 |
|
C5 |
C11 |
C13 |
113.952 |
|
O9 |
C11 |
C13 |
106.529 |
|
C11 |
C13 |
C15 |
111.824 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C13 |
H14 |
108.281 |
|
H2 |
C1 |
H3 |
108.438 |
|
H2 |
C1 |
H4 |
107.637 |
|
H2 |
C1 |
C13 |
110.593 |
|
H3 |
C1 |
H4 |
108.106 |
|
H3 |
C1 |
C13 |
111.341 |
|
H4 |
C1 |
C13 |
110.602 |
|
C5 |
C11 |
H12 |
108.918 |
|
H6 |
C5 |
H7 |
107.115 |
|
H6 |
C5 |
H8 |
108.904 |
|
H6 |
C5 |
C11 |
111.651 |
|
H7 |
C5 |
H8 |
108.116 |
|
H7 |
C5 |
C11 |
110.353 |
|
H8 |
C5 |
C11 |
110.572 |
|
O9 |
C11 |
H12 |
109.107 |
|
H10 |
O9 |
C11 |
108.430 |
|
C11 |
C13 |
H14 |
106.387 |
|
H12 |
C11 |
C13 |
107.853 |
|
C13 |
C15 |
H16 |
111.032 |
|
C13 |
C15 |
H17 |
112.539 |
|
C13 |
C15 |
H18 |
110.250 |
|
H14 |
C13 |
C15 |
108.607 |
|
H16 |
C15 |
H17 |
108.044 |
|
H16 |
C15 |
H18 |
107.365 |
|
H17 |
C15 |
H18 |
107.400 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.