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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C4H10O (1-Propanol, 2-methyl-)
1A C1
1910171554
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 INChIKey=ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
AM1
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.4267 |
0.0022 |
-0.3277 |
| C2 |
-0.8055 |
-0.5984 |
0.3464 |
| C3 |
1.6416 |
-0.8478 |
-0.0270 |
| C4 |
0.6515 |
1.4295 |
0.1221 |
| O5 |
-2.0121 |
-0.1067 |
-0.2027 |
| H6 |
0.2464 |
0.0004 |
-1.4400 |
| H7 |
1.4970 |
-1.8858 |
-0.4126 |
| H8 |
2.5478 |
-0.4121 |
-0.5124 |
| H9 |
1.8211 |
-0.9002 |
1.0740 |
| H10 |
-0.2349 |
2.0631 |
-0.1229 |
| H11 |
0.8246 |
1.4729 |
1.2246 |
| H12 |
1.5440 |
1.8608 |
-0.3919 |
| H13 |
-0.8515 |
-1.7066 |
0.1657 |
| H14 |
-0.7772 |
-0.4035 |
1.4520 |
| H15 |
-2.0063 |
0.8520 |
-0.0981 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5275 |
1.5129 |
1.5133 |
2.4444 |
1.1269 |
2.1720 |
2.1691 |
2.1734 |
2.1742 |
2.1751 |
2.1696 |
2.1902 |
2.1866 |
2.5873 |
| C2 |
1.5275 |
| 2.4879 |
2.5071 |
1.4139 |
2.1579 |
2.7450 |
3.4665 |
2.7421 |
2.7622 |
2.7782 |
3.4804 |
1.1237 |
1.1230 |
1.9348 |
| C3 |
1.5129 |
2.4879 |
| 2.4877 |
3.7322 |
2.1593 |
1.1167 |
1.1166 |
1.1168 |
3.4647 |
2.7604 |
2.7349 |
2.6438 |
2.8697 |
4.0251 |
| C4 |
1.5133 |
2.5071 |
2.4877 |
| 3.0919 |
2.1556 |
3.4629 |
2.7185 |
2.7752 |
1.1168 |
1.1168 |
1.1166 |
3.4779 |
2.6776 |
2.7287 |
| O5 |
2.4444 |
1.4139 |
3.7322 |
3.0919 |
| 2.5774 |
3.9399 |
4.5805 |
4.1174 |
2.8058 |
3.5467 |
4.0685 |
2.0105 |
2.0859 |
0.9644 |
| H6 |
1.1269 |
2.1579 |
2.1593 |
2.1556 |
2.5774 |
| 2.4855 |
2.5154 |
3.1002 |
2.4942 |
3.0989 |
2.4987 |
2.5879 |
3.0944 |
2.7569 |
| H7 |
2.1720 |
2.7450 |
1.1167 |
3.4629 |
3.9399 |
2.4855 |
| 1.8127 |
1.8128 |
4.3217 |
3.7965 |
3.7470 |
2.4253 |
3.2933 |
4.4573 |
| H8 |
2.1691 |
3.4665 |
1.1166 |
2.7185 |
4.5805 |
2.5154 |
1.8127 |
| 1.8119 |
3.7446 |
3.0887 |
2.4876 |
3.7000 |
3.8619 |
4.7444 |
| H9 |
2.1734 |
2.7421 |
1.1168 |
2.7752 |
4.1174 |
3.1002 |
1.8128 |
1.8119 |
| 3.8002 |
2.5783 |
3.1383 |
2.9356 |
2.6722 |
4.3696 |
| H10 |
2.1742 |
2.7622 |
3.4647 |
1.1168 |
2.8058 |
2.4942 |
4.3217 |
3.7446 |
3.8002 |
| 1.8129 |
1.8105 |
3.8307 |
2.9764 |
2.1459 |
| H11 |
2.1751 |
2.7782 |
2.7604 |
1.1168 |
3.5467 |
3.0989 |
3.7965 |
3.0887 |
2.5783 |
1.8129 |
| 1.8114 |
3.7469 |
2.4776 |
3.1857 |
| H12 |
2.1696 |
3.4804 |
2.7349 |
1.1166 |
4.0685 |
2.4987 |
3.7470 |
2.4876 |
3.1383 |
1.8105 |
1.8114 |
| 4.3331 |
3.7303 |
3.7025 |
| H13 |
2.1902 |
1.1237 |
2.6438 |
3.4779 |
2.0105 |
2.5879 |
2.4253 |
3.7000 |
2.9356 |
3.8307 |
3.7469 |
4.3331 |
| 1.8325 |
2.8195 |
| H14 |
2.1866 |
1.1230 |
2.8697 |
2.6776 |
2.0859 |
3.0944 |
3.2933 |
3.8619 |
2.6722 |
2.9764 |
2.4776 |
3.7303 |
1.8325 |
| 2.3431 |
| H15 |
2.5873 |
1.9348 |
4.0251 |
2.7287 |
0.9644 |
2.7569 |
4.4573 |
4.7444 |
4.3696 |
2.1459 |
3.1857 |
3.7025 |
2.8195 |
2.3431 |
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Maximum atom distance is 4.7444Å
between atoms H8 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
112.349 |
|
C2 |
C1 |
C3 |
109.822 |
|
C2 |
C1 |
C4 |
111.071 |
|
C3 |
C1 |
C4 |
110.581 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
110.476 |
|
C1 |
C2 |
H14 |
110.238 |
|
C1 |
C3 |
H7 |
110.467 |
|
C1 |
C3 |
H8 |
110.247 |
|
C1 |
C3 |
H9 |
110.573 |
|
C1 |
C4 |
H10 |
110.609 |
|
C1 |
C4 |
H11 |
110.679 |
|
C1 |
C4 |
H12 |
110.258 |
|
C2 |
C1 |
H6 |
107.816 |
|
C2 |
O5 |
H15 |
107.365 |
|
C3 |
C1 |
H6 |
108.891 |
|
C4 |
C1 |
H6 |
108.582 |
|
O5 |
C2 |
H13 |
104.214 |
|
O5 |
C2 |
H14 |
110.088 |
|
H7 |
C3 |
H8 |
108.523 |
|
H7 |
C3 |
H9 |
108.521 |
|
H8 |
C3 |
H9 |
108.446 |
|
H10 |
C4 |
H11 |
108.513 |
|
H10 |
C4 |
H12 |
108.312 |
|
H11 |
C4 |
H12 |
108.396 |
|
H13 |
C2 |
H14 |
109.298 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.