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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-Propanol, 2-methyl-)
1A C1
1910171554
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 INChIKey=ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
QCISD/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4507 |
0.0028 |
-0.3479 |
|
-0.4536 |
0.0144 |
-0.3437 |
| C2 |
-0.7752 |
-0.7033 |
0.2374 |
|
0.7599 |
-0.7224 |
0.2293 |
| C3 |
1.7273 |
-0.7559 |
0.0294 |
|
-1.7450 |
-0.7134 |
0.0443 |
| C4 |
0.5211 |
1.4637 |
0.1050 |
|
-0.4841 |
1.4758 |
0.1118 |
| O5 |
-2.0084 |
-0.1166 |
-0.1613 |
|
2.0033 |
-0.1655 |
-0.1800 |
| H6 |
0.3357 |
-0.0145 |
-1.4422 |
|
-0.3492 |
-0.0039 |
-1.4390 |
| H7 |
1.6875 |
-1.7987 |
-0.3130 |
|
-1.7339 |
-1.7563 |
-0.2999 |
| H8 |
2.6108 |
-0.2861 |
-0.4213 |
|
-2.6208 |
-0.2214 |
-0.3976 |
| H9 |
1.8705 |
-0.7625 |
1.1193 |
|
-1.8782 |
-0.7183 |
1.1355 |
| H10 |
-0.3656 |
2.0252 |
-0.2167 |
|
0.4131 |
2.0160 |
-0.2172 |
| H11 |
0.5961 |
1.5292 |
1.2006 |
|
-0.5473 |
1.5414 |
1.2082 |
| H12 |
1.4000 |
1.9639 |
-0.3212 |
|
-1.3543 |
1.9981 |
-0.3055 |
| H13 |
-0.8068 |
-1.7400 |
-0.1210 |
|
0.7628 |
-1.7590 |
-0.1309 |
| H14 |
-0.6842 |
-0.7407 |
1.3383 |
|
0.6781 |
-0.7594 |
1.3309 |
| H15 |
-2.1205 |
0.7134 |
0.3247 |
|
2.1402 |
0.6607 |
0.3061 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5310 |
1.5323 |
1.5311 |
2.4690 |
1.1004 |
2.1855 |
2.1806 |
2.1805 |
2.1849 |
2.1792 |
2.1790 |
2.1610 |
2.1643 |
2.7510 |
| C2 |
1.5310 |
| 2.5117 |
2.5285 |
1.4226 |
2.1283 |
2.7509 |
3.4746 |
2.7894 |
2.7962 |
2.7914 |
3.4867 |
1.0974 |
1.1053 |
1.9556 |
| C3 |
1.5323 |
2.5117 |
| 2.5273 |
3.7948 |
2.1568 |
1.0983 |
1.0975 |
1.0993 |
3.4893 |
2.8059 |
2.7617 |
2.7227 |
2.7439 |
4.1294 |
| C4 |
1.5311 |
2.5285 |
2.5273 |
| 2.9944 |
2.1478 |
3.4897 |
2.7759 |
2.7939 |
1.0977 |
1.1002 |
1.0974 |
3.4753 |
2.7988 |
2.7548 |
| O5 |
2.4690 |
1.4226 |
3.7948 |
2.9944 |
| 2.6732 |
4.0634 |
4.6296 |
4.1355 |
2.6999 |
3.3685 |
3.9964 |
2.0201 |
2.0957 |
0.9684 |
| H6 |
1.1004 |
2.1283 |
2.1568 |
2.1478 |
2.6732 |
| 2.5071 |
2.5084 |
3.0784 |
2.4807 |
3.0716 |
2.5106 |
2.4553 |
3.0494 |
3.1120 |
| H7 |
2.1855 |
2.7509 |
1.0983 |
3.4897 |
4.0634 |
2.5071 |
| 1.7754 |
1.7773 |
4.3413 |
3.8154 |
3.7735 |
2.5024 |
3.0775 |
4.6063 |
| H8 |
2.1806 |
3.4746 |
1.0975 |
2.7759 |
4.6296 |
2.5084 |
1.7754 |
| 1.7745 |
3.7740 |
3.1600 |
2.5571 |
3.7262 |
3.7630 |
4.8930 |
| H9 |
2.1805 |
2.7894 |
1.0993 |
2.7939 |
4.1355 |
3.0784 |
1.7773 |
1.7745 |
| 3.8153 |
2.6235 |
3.1193 |
3.1083 |
2.5641 |
4.3287 |
| H10 |
2.1849 |
2.7962 |
3.4893 |
1.0977 |
2.6999 |
2.4807 |
4.3413 |
3.7740 |
3.8153 |
| 1.7831 |
1.7697 |
3.7922 |
3.1891 |
2.2569 |
| H11 |
2.1792 |
2.7914 |
2.8059 |
1.1002 |
3.3685 |
3.0716 |
3.8154 |
3.1600 |
2.6235 |
1.7831 |
| 1.7752 |
3.7950 |
2.6097 |
2.9686 |
| H12 |
2.1790 |
3.4867 |
2.7617 |
1.0974 |
3.9964 |
2.5106 |
3.7735 |
2.5571 |
3.1193 |
1.7697 |
1.7752 |
| 4.3161 |
3.7964 |
3.7914 |
| H13 |
2.1610 |
1.0974 |
2.7227 |
3.4753 |
2.0201 |
2.4553 |
2.5024 |
3.7262 |
3.1083 |
3.7922 |
3.7950 |
4.3161 |
| 1.7729 |
2.8185 |
| H14 |
2.1643 |
1.1053 |
2.7439 |
2.7988 |
2.0957 |
3.0494 |
3.0775 |
3.7630 |
2.5641 |
3.1891 |
2.6097 |
3.7964 |
1.7729 |
| 2.2814 |
| H15 |
2.7510 |
1.9556 |
4.1294 |
2.7548 |
0.9684 |
3.1120 |
4.6063 |
4.8930 |
4.3287 |
2.2569 |
2.9686 |
3.7914 |
2.8185 |
2.2814 |
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Maximum atom distance is 4.8930Å
between atoms H8 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
113.374 |
|
C2 |
C1 |
C3 |
110.160 |
|
C2 |
C1 |
C4 |
111.333 |
|
C3 |
C1 |
C4 |
111.176 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
109.505 |
|
C1 |
C2 |
H14 |
109.300 |
|
C1 |
C3 |
H7 |
111.291 |
|
C1 |
C3 |
H8 |
110.958 |
|
C1 |
C3 |
H9 |
110.833 |
|
C1 |
C4 |
H10 |
111.362 |
|
C1 |
C4 |
H11 |
110.767 |
|
C1 |
C4 |
H12 |
110.911 |
|
C2 |
C1 |
H6 |
106.818 |
|
C2 |
O5 |
H15 |
108.248 |
|
C3 |
C1 |
H6 |
108.912 |
|
C4 |
C1 |
H6 |
108.296 |
|
O5 |
C2 |
H13 |
105.847 |
|
O5 |
C2 |
H14 |
111.377 |
|
H7 |
C3 |
H8 |
107.914 |
|
H7 |
C3 |
H9 |
107.944 |
|
H8 |
C3 |
H9 |
107.755 |
|
H10 |
C4 |
H11 |
108.444 |
|
H10 |
C4 |
H12 |
107.451 |
|
H11 |
C4 |
H12 |
107.760 |
|
H13 |
C2 |
H14 |
107.198 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.