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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 C5H10O (Pentanal)
1A' C1
1910171554
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 INChIKey=HGBOYTHUEUWSSQ-UHFFFAOYSA-N
mPW1PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8188 |
-2.0582 |
0.0000 |
|
-1.4459 |
1.6781 |
0.0000 |
| C2 |
-0.3631 |
-1.1294 |
0.0000 |
|
-1.1693 |
0.2006 |
0.0000 |
| C3 |
0.0000 |
0.3470 |
0.0000 |
|
0.3077 |
-0.1605 |
0.0000 |
| C4 |
-1.2205 |
1.2623 |
0.0000 |
|
0.5544 |
-1.6660 |
0.0000 |
| C5 |
-0.8509 |
2.7406 |
0.0000 |
|
2.0360 |
-2.0223 |
0.0000 |
| O6 |
1.9729 |
-1.7025 |
0.0000 |
|
-0.5966 |
2.5367 |
0.0000 |
| H7 |
0.5625 |
-3.1408 |
0.0000 |
|
-2.5242 |
1.9517 |
0.0000 |
| H8 |
-0.9832 |
-1.3934 |
0.8692 |
|
-1.6901 |
-0.2270 |
0.8692 |
| H9 |
-0.9832 |
-1.3934 |
-0.8692 |
|
-1.6901 |
-0.2270 |
-0.8692 |
| H10 |
0.6278 |
0.5603 |
-0.8718 |
|
0.7872 |
0.2974 |
-0.8718 |
| H11 |
0.6278 |
0.5603 |
0.8718 |
|
0.7872 |
0.2974 |
0.8718 |
| H12 |
-1.8430 |
1.0395 |
0.8756 |
|
0.0690 |
-2.1148 |
0.8756 |
| H13 |
-1.8430 |
1.0395 |
-0.8756 |
|
0.0690 |
-2.1148 |
-0.8756 |
| H14 |
-1.7401 |
3.3761 |
0.0000 |
|
2.1881 |
-3.1046 |
0.0000 |
| H15 |
-0.2574 |
2.9990 |
-0.8820 |
|
2.5397 |
-1.6156 |
-0.8820 |
| H16 |
-0.2574 |
2.9990 |
0.8820 |
|
2.5397 |
-1.6156 |
0.8820 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5032 |
2.5408 |
3.8967 |
5.0810 |
1.2077 |
1.1125 |
2.1082 |
2.1082 |
2.7664 |
2.7664 |
4.1771 |
4.1771 |
6.0066 |
5.2451 |
5.2451 |
| C2 |
1.5032 |
|
1.5204 |
2.5407 |
3.9006 |
2.4053 |
2.2141 |
1.0998 |
1.0998 |
2.1441 |
2.1441 |
2.7679 |
2.7679 |
4.7112 |
4.2229 |
4.2229 |
| C3 |
2.5408 |
1.5204 |
|
1.5255 |
2.5403 |
2.8448 |
3.5329 |
2.1797 |
2.1797 |
1.0953 |
1.0953 |
2.1547 |
2.1547 |
3.4933 |
2.8066 |
2.8066 |
| C4 |
3.8967 |
2.5407 |
1.5255 |
|
1.5238 |
4.3575 |
4.7504 |
2.8043 |
2.8043 |
2.1608 |
2.1608 |
1.0972 |
1.0972 |
2.1768 |
2.1730 |
2.1730 |
| C5 |
5.0810 |
3.9006 |
2.5403 |
1.5238 |
| 5.2645 |
6.0488 |
4.2264 |
4.2264 |
2.7749 |
2.7749 |
2.1551 |
2.1551 |
1.0929 |
1.0941 |
1.0941 |
| O6 |
1.2077 |
2.4053 |
2.8448 |
4.3575 |
5.2645 |
| 2.0144 |
3.0967 |
3.0967 |
2.7730 |
2.7730 |
4.7798 |
4.7798 |
6.2912 |
5.2779 |
5.2779 |
| H7 |
1.1125 |
2.2141 |
3.5329 |
4.7504 |
6.0488 |
2.0144 |
| 2.4896 |
2.4896 |
3.8030 |
3.8030 |
4.9019 |
4.9019 |
6.9117 |
6.2568 |
6.2568 |
| H8 |
2.1082 |
1.0998 |
2.1797 |
2.8043 |
4.2264 |
3.0967 |
2.4896 |
| 1.7384 |
3.0729 |
2.5322 |
2.5803 |
3.1149 |
4.9068 |
4.7839 |
4.4519 |
| H9 |
2.1082 |
1.0998 |
2.1797 |
2.8043 |
4.2264 |
3.0967 |
2.4896 |
1.7384 |
| 2.5322 |
3.0729 |
3.1149 |
2.5803 |
4.9068 |
4.4519 |
4.7839 |
| H10 |
2.7664 |
2.1441 |
1.0953 |
2.1608 |
2.7749 |
2.7730 |
3.8030 |
3.0729 |
2.5322 |
| 1.7436 |
3.0640 |
2.5168 |
3.7810 |
2.5944 |
3.1315 |
| H11 |
2.7664 |
2.1441 |
1.0953 |
2.1608 |
2.7749 |
2.7730 |
3.8030 |
2.5322 |
3.0729 |
1.7436 |
| 2.5168 |
3.0640 |
3.7810 |
3.1315 |
2.5944 |
| H12 |
4.1771 |
2.7679 |
2.1547 |
1.0972 |
2.1551 |
4.7798 |
4.9019 |
2.5803 |
3.1149 |
3.0640 |
2.5168 |
| 1.7513 |
2.4974 |
3.0729 |
2.5207 |
| H13 |
4.1771 |
2.7679 |
2.1547 |
1.0972 |
2.1551 |
4.7798 |
4.9019 |
3.1149 |
2.5803 |
2.5168 |
3.0640 |
1.7513 |
| 2.4974 |
2.5207 |
3.0729 |
| H14 |
6.0066 |
4.7112 |
3.4933 |
2.1768 |
1.0929 |
6.2912 |
6.9117 |
4.9068 |
4.9068 |
3.7810 |
3.7810 |
2.4974 |
2.4974 |
| 1.7660 |
1.7660 |
| H15 |
5.2451 |
4.2229 |
2.8066 |
2.1730 |
1.0941 |
5.2779 |
6.2568 |
4.7839 |
4.4519 |
2.5944 |
3.1315 |
3.0729 |
2.5207 |
1.7660 |
| 1.7639 |
| H16 |
5.2451 |
4.2229 |
2.8066 |
2.1730 |
1.0941 |
5.2779 |
6.2568 |
4.4519 |
4.7839 |
3.1315 |
2.5944 |
2.5207 |
3.0729 |
1.7660 |
1.7639 |
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Maximum atom distance is 6.9117Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.346 |
|
C2 |
C1 |
O6 |
124.708 |
|
C2 |
C3 |
C4 |
113.049 |
|
C3 |
C4 |
C5 |
112.829 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
107.157 |
|
C1 |
C2 |
H9 |
107.157 |
|
C2 |
C1 |
H7 |
114.843 |
|
C2 |
C3 |
H10 |
109.024 |
|
C2 |
C3 |
H11 |
109.024 |
|
C3 |
C2 |
H8 |
111.573 |
|
C3 |
C2 |
H9 |
111.573 |
|
C3 |
C4 |
H12 |
109.396 |
|
C3 |
C4 |
H13 |
109.396 |
|
C4 |
C3 |
H10 |
109.984 |
|
C4 |
C3 |
H11 |
109.984 |
|
C4 |
C5 |
H14 |
111.518 |
|
C4 |
C5 |
H15 |
111.144 |
|
C4 |
C5 |
H16 |
111.144 |
|
C5 |
C4 |
H12 |
109.546 |
|
C5 |
C4 |
H13 |
109.546 |
|
O6 |
C1 |
H7 |
120.449 |
|
H8 |
C2 |
H9 |
104.425 |
|
H10 |
C3 |
H11 |
105.491 |
|
H12 |
C4 |
H13 |
105.891 |
|
H14 |
C5 |
H15 |
107.701 |
|
H14 |
C5 |
H16 |
107.701 |
|
H15 |
C5 |
H16 |
107.442 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.