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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
MP2=FULL/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4455 |
0.0037 |
-0.3544 |
|
-0.4482 |
0.0149 |
-0.3506 |
| C2 |
-0.7625 |
-0.6915 |
0.2364 |
|
0.7474 |
-0.7101 |
0.2295 |
| C3 |
1.7037 |
-0.7497 |
0.0299 |
|
-1.7211 |
-0.7081 |
0.0436 |
| C4 |
0.5191 |
1.4459 |
0.1044 |
|
-0.4829 |
1.4580 |
0.1098 |
| O5 |
-1.9913 |
-0.1169 |
-0.1571 |
|
1.9865 |
-0.1651 |
-0.1738 |
| H6 |
0.3320 |
-0.0150 |
-1.4357 |
|
-0.3442 |
-0.0056 |
-1.4329 |
| H7 |
1.6611 |
-1.7837 |
-0.3008 |
|
-1.7064 |
-1.7426 |
-0.2882 |
| H8 |
2.5814 |
-0.2889 |
-0.4125 |
|
-2.5910 |
-0.2257 |
-0.3911 |
| H9 |
1.8338 |
-0.7467 |
1.1098 |
|
-1.8421 |
-0.7029 |
1.1246 |
| H10 |
-0.3589 |
2.0061 |
-0.2036 |
|
0.4058 |
1.9969 |
-0.2051 |
| H11 |
0.5985 |
1.4953 |
1.1890 |
|
-0.5521 |
1.5083 |
1.1950 |
| H12 |
1.3892 |
1.9406 |
-0.3163 |
|
-1.3442 |
1.9741 |
-0.3033 |
| H13 |
-0.7873 |
-1.7201 |
-0.1094 |
|
0.7443 |
-1.7386 |
-0.1172 |
| H14 |
-0.6591 |
-0.7137 |
1.3241 |
|
0.6526 |
-0.7307 |
1.3180 |
| H15 |
-2.0947 |
0.7105 |
0.3140 |
|
2.1139 |
0.6591 |
0.2970 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5139 |
1.5160 |
1.5152 |
2.4478 |
1.0875 |
2.1623 |
2.1566 |
2.1527 |
2.1631 |
2.1518 |
2.1549 |
2.1334 |
2.1336 |
2.7201 |
| C2 |
1.5139 |
| 2.4755 |
2.4957 |
1.4124 |
2.1099 |
2.7121 |
3.4300 |
2.7399 |
2.7629 |
2.7463 |
3.4443 |
1.0854 |
1.0928 |
1.9355 |
| C3 |
1.5160 |
2.4755 |
| 2.4959 |
3.7535 |
2.1376 |
1.0865 |
1.0856 |
1.0877 |
3.4501 |
2.7577 |
2.7307 |
2.6769 |
2.6942 |
4.0792 |
| C4 |
1.5152 |
2.4957 |
2.4959 |
| 2.9687 |
2.1310 |
3.4495 |
2.7440 |
2.7471 |
1.0861 |
1.0886 |
1.0857 |
3.4316 |
2.7459 |
2.7233 |
| O5 |
2.4478 |
1.4124 |
3.7535 |
2.9687 |
| 2.6539 |
4.0174 |
4.5831 |
4.0784 |
2.6784 |
3.3344 |
3.9606 |
2.0056 |
2.0796 |
0.9577 |
| H6 |
1.0875 |
2.1099 |
2.1376 |
2.1310 |
2.6539 |
| 2.4865 |
2.4863 |
3.0447 |
2.4658 |
3.0400 |
2.4891 |
2.4329 |
3.0144 |
3.0784 |
| H7 |
2.1623 |
2.7121 |
1.0865 |
3.4495 |
4.0174 |
2.4865 |
| 1.7589 |
1.7593 |
4.2956 |
3.7551 |
3.7343 |
2.4567 |
3.0280 |
4.5502 |
| H8 |
2.1566 |
3.4300 |
1.0856 |
2.7440 |
4.5831 |
2.4863 |
1.7589 |
| 1.7567 |
3.7357 |
3.1113 |
2.5301 |
3.6726 |
3.7010 |
4.8365 |
| H9 |
2.1527 |
2.7399 |
1.0877 |
2.7471 |
4.0784 |
3.0447 |
1.7593 |
1.7567 |
| 3.7564 |
2.5610 |
3.0745 |
3.0502 |
2.5023 |
4.2649 |
| H10 |
2.1631 |
2.7629 |
3.4501 |
1.0861 |
2.6784 |
2.4658 |
4.2956 |
3.7357 |
3.7564 |
| 1.7655 |
1.7529 |
3.7518 |
3.1338 |
2.2270 |
| H11 |
2.1518 |
2.7463 |
2.7577 |
1.0886 |
3.3344 |
3.0400 |
3.7551 |
3.1113 |
2.5610 |
1.7655 |
| 1.7577 |
3.7343 |
2.5455 |
2.9385 |
| H12 |
2.1549 |
3.4443 |
2.7307 |
1.0857 |
3.9606 |
2.4891 |
3.7343 |
2.5301 |
3.0745 |
1.7529 |
1.7577 |
| 4.2638 |
3.7325 |
3.7480 |
| H13 |
2.1334 |
1.0854 |
2.6769 |
3.4316 |
2.0056 |
2.4329 |
2.4567 |
3.6726 |
3.0502 |
3.7518 |
3.7343 |
4.2638 |
| 1.7561 |
2.7921 |
| H14 |
2.1336 |
1.0928 |
2.6942 |
2.7459 |
2.0796 |
3.0144 |
3.0280 |
3.7010 |
2.5023 |
3.1338 |
2.5455 |
3.7325 |
1.7561 |
| 2.2603 |
| H15 |
2.7201 |
1.9355 |
4.0792 |
2.7233 |
0.9577 |
3.0784 |
4.5502 |
4.8365 |
4.2649 |
2.2270 |
2.9385 |
3.7480 |
2.7921 |
2.2603 |
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Maximum atom distance is 4.8365Å
between atoms H8 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
113.497 |
|
C2 |
C1 |
C3 |
109.580 |
|
C2 |
C1 |
C4 |
110.961 |
|
C3 |
C1 |
C4 |
110.854 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
109.214 |
|
C1 |
C2 |
H14 |
108.797 |
|
C1 |
C3 |
H7 |
111.302 |
|
C1 |
C3 |
H8 |
110.901 |
|
C1 |
C3 |
H9 |
110.460 |
|
C1 |
C4 |
H10 |
111.458 |
|
C1 |
C4 |
H11 |
110.388 |
|
C1 |
C4 |
H12 |
110.812 |
|
C2 |
C1 |
H6 |
107.264 |
|
C2 |
O5 |
H15 |
107.957 |
|
C3 |
C1 |
H6 |
109.277 |
|
C4 |
C1 |
H6 |
108.819 |
|
O5 |
C2 |
H13 |
106.079 |
|
O5 |
C2 |
H14 |
111.583 |
|
H7 |
C3 |
H8 |
108.156 |
|
H7 |
C3 |
H9 |
108.034 |
|
H8 |
C3 |
H9 |
107.863 |
|
H10 |
C4 |
H11 |
108.548 |
|
H10 |
C4 |
H12 |
107.638 |
|
H11 |
C4 |
H12 |
107.872 |
|
H13 |
C2 |
H14 |
107.456 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.