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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
MP2/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4484 |
0.0025 |
-0.3534 |
|
-0.4512 |
0.0128 |
-0.3495 |
| C2 |
-0.7730 |
-0.7051 |
0.2318 |
|
0.7587 |
-0.7226 |
0.2251 |
| C3 |
1.7194 |
-0.7550 |
0.0308 |
|
-1.7358 |
-0.7157 |
0.0455 |
| C4 |
0.5193 |
1.4591 |
0.1060 |
|
-0.4851 |
1.4705 |
0.1105 |
| O5 |
-2.0078 |
-0.1148 |
-0.1482 |
|
2.0033 |
-0.1603 |
-0.1655 |
| H6 |
0.3370 |
-0.0132 |
-1.4451 |
|
-0.3496 |
-0.0052 |
-1.4422 |
| H7 |
1.6747 |
-1.7980 |
-0.2993 |
|
-1.7176 |
-1.7594 |
-0.2850 |
| H8 |
2.6027 |
-0.2936 |
-0.4210 |
|
-2.6122 |
-0.2343 |
-0.3987 |
| H9 |
1.8559 |
-0.7484 |
1.1185 |
|
-1.8627 |
-0.7064 |
1.1343 |
| H10 |
-0.3517 |
2.0305 |
-0.2300 |
|
0.3958 |
2.0220 |
-0.2329 |
| H11 |
0.5717 |
1.5128 |
1.2006 |
|
-0.5269 |
1.5251 |
1.2056 |
| H12 |
1.4081 |
1.9534 |
-0.2976 |
|
-1.3658 |
1.9850 |
-0.2854 |
| H13 |
-0.8118 |
-1.7347 |
-0.1352 |
|
0.7709 |
-1.7527 |
-0.1423 |
| H14 |
-0.6715 |
-0.7450 |
1.3287 |
|
0.6658 |
-0.7604 |
1.3228 |
| H15 |
-2.0374 |
0.7454 |
0.2752 |
|
2.0560 |
0.6988 |
0.2578 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5280 |
1.5287 |
1.5290 |
2.4675 |
1.0975 |
2.1791 |
2.1756 |
2.1705 |
2.1836 |
2.1705 |
2.1749 |
2.1572 |
2.1546 |
2.6694 |
| C2 |
1.5280 |
| 2.5010 |
2.5238 |
1.4205 |
2.1267 |
2.7326 |
3.4627 |
2.7747 |
2.8061 |
2.7687 |
3.4792 |
1.0938 |
1.1023 |
1.9247 |
| C3 |
1.5287 |
2.5010 |
| 2.5196 |
3.7861 |
2.1540 |
1.0949 |
1.0941 |
1.0962 |
3.4809 |
2.7980 |
2.7460 |
2.7192 |
2.7205 |
4.0527 |
| C4 |
1.5290 |
2.5238 |
2.5196 |
| 2.9880 |
2.1464 |
3.4796 |
2.7731 |
2.7721 |
1.0946 |
1.0972 |
1.0941 |
3.4685 |
2.7877 |
2.6598 |
| O5 |
2.4675 |
1.4205 |
3.7861 |
2.9880 |
| 2.6815 |
4.0518 |
4.6220 |
4.1151 |
2.7113 |
3.3350 |
3.9960 |
2.0137 |
2.0891 |
0.9592 |
| H6 |
1.0975 |
2.1267 |
2.1540 |
2.1464 |
2.6815 |
| 2.5075 |
2.5021 |
3.0691 |
2.4754 |
3.0633 |
2.5163 |
2.4493 |
3.0408 |
3.0286 |
| H7 |
2.1791 |
2.7326 |
1.0949 |
3.4796 |
4.0518 |
2.5075 |
| 1.7718 |
1.7733 |
4.3323 |
3.7984 |
3.7609 |
2.4926 |
3.0437 |
4.5363 |
| H8 |
2.1756 |
3.4627 |
1.0941 |
2.7731 |
4.6220 |
2.5021 |
1.7718 |
| 1.7705 |
3.7638 |
3.1651 |
2.5478 |
3.7171 |
3.7397 |
4.8056 |
| H9 |
2.1705 |
2.7747 |
1.0962 |
2.7721 |
4.1151 |
3.0691 |
1.7733 |
1.7705 |
| 3.7966 |
2.6017 |
3.0831 |
3.1082 |
2.5361 |
4.2544 |
| H10 |
2.1836 |
2.8061 |
3.4809 |
1.0946 |
2.7113 |
2.4754 |
4.3323 |
3.7638 |
3.7966 |
| 1.7797 |
1.7628 |
3.7944 |
3.1992 |
2.1790 |
| H11 |
2.1705 |
2.7687 |
2.7980 |
1.0972 |
3.3350 |
3.0633 |
3.7984 |
3.1651 |
2.6017 |
1.7797 |
| 1.7715 |
3.7742 |
2.5806 |
2.8727 |
| H12 |
2.1749 |
3.4792 |
2.7460 |
1.0941 |
3.9960 |
2.5163 |
3.7609 |
2.5478 |
3.0831 |
1.7628 |
1.7715 |
| 4.3077 |
3.7750 |
3.6957 |
| H13 |
2.1572 |
1.0938 |
2.7192 |
3.4685 |
2.0137 |
2.4493 |
2.4926 |
3.7171 |
3.1082 |
3.7944 |
3.7742 |
4.3077 |
| 1.7727 |
2.7967 |
| H14 |
2.1546 |
1.1023 |
2.7205 |
2.7877 |
2.0891 |
3.0408 |
3.0437 |
3.7397 |
2.5361 |
3.1992 |
2.5806 |
3.7750 |
1.7727 |
| 2.2796 |
| H15 |
2.6694 |
1.9247 |
4.0527 |
2.6598 |
0.9592 |
3.0286 |
4.5363 |
4.8056 |
4.2544 |
2.1790 |
2.8727 |
3.6957 |
2.7967 |
2.2796 |
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Maximum atom distance is 4.8056Å
between atoms H8 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
113.572 |
|
C2 |
C1 |
C3 |
109.807 |
|
C2 |
C1 |
C4 |
111.297 |
|
C3 |
C1 |
C4 |
110.977 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
109.619 |
|
C1 |
C2 |
H14 |
108.923 |
|
C1 |
C3 |
H7 |
111.241 |
|
C1 |
C3 |
H8 |
111.005 |
|
C1 |
C3 |
H9 |
110.479 |
|
C1 |
C4 |
H10 |
111.601 |
|
C1 |
C4 |
H11 |
110.401 |
|
C1 |
C4 |
H12 |
110.933 |
|
C2 |
C1 |
H6 |
107.050 |
|
C2 |
O5 |
H15 |
106.339 |
|
C3 |
C1 |
H6 |
109.102 |
|
C4 |
C1 |
H6 |
108.496 |
|
O5 |
C2 |
H13 |
105.699 |
|
O5 |
C2 |
H14 |
111.179 |
|
H7 |
C3 |
H8 |
108.074 |
|
H7 |
C3 |
H9 |
108.054 |
|
H8 |
C3 |
H9 |
107.861 |
|
H10 |
C4 |
H11 |
108.585 |
|
H10 |
C4 |
H12 |
107.298 |
|
H11 |
C4 |
H12 |
107.886 |
|
H13 |
C2 |
H14 |
107.647 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.