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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
BLYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7730 |
-2.1051 |
0.0000 |
|
-0.7825 |
2.0948 |
-0.1679 |
| C2 |
-0.4259 |
-1.1553 |
0.0000 |
|
0.4206 |
1.1541 |
-0.0848 |
| C3 |
0.0000 |
0.3340 |
0.0000 |
|
0.0015 |
-0.3331 |
0.0256 |
| C4 |
-1.2110 |
1.3098 |
0.0000 |
|
1.2169 |
-1.2996 |
0.1107 |
| C5 |
-0.7583 |
2.7983 |
0.0000 |
|
0.7709 |
-2.7861 |
0.2208 |
| O6 |
1.9604 |
-1.7378 |
0.0000 |
|
-1.9681 |
1.7225 |
-0.1500 |
| H7 |
0.4853 |
-3.1875 |
0.0000 |
|
-0.4997 |
3.1756 |
-0.2483 |
| H8 |
-1.0495 |
-1.3937 |
0.8856 |
|
1.0352 |
1.4629 |
0.7852 |
| H9 |
-1.0495 |
-1.3937 |
-0.8856 |
|
1.0511 |
1.3273 |
-0.9806 |
| H10 |
0.6317 |
0.5243 |
-0.8851 |
|
-0.6213 |
-0.5938 |
-0.8478 |
| H11 |
0.6317 |
0.5243 |
0.8851 |
|
-0.6372 |
-0.4583 |
0.9172 |
| H12 |
-1.8375 |
1.1144 |
0.8899 |
|
1.8345 |
-1.0335 |
0.9884 |
| H13 |
-1.8375 |
1.1144 |
-0.8899 |
|
1.8505 |
-1.1697 |
-0.7861 |
| H14 |
-1.6278 |
3.4767 |
0.0000 |
|
1.6434 |
-3.4580 |
0.2803 |
| H15 |
-0.1484 |
3.0163 |
-0.8934 |
|
0.1701 |
-3.0750 |
-0.6585 |
| H16 |
-0.1484 |
3.0163 |
0.8934 |
|
0.1540 |
-2.9383 |
1.1230 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5295 |
2.5587 |
3.9494 |
5.1369 |
1.2428 |
1.1201 |
2.1475 |
2.1475 |
2.7779 |
2.7779 |
4.2394 |
4.2394 |
6.0762 |
5.2797 |
5.2797 |
| C2 |
1.5295 |
|
1.5490 |
2.5871 |
3.9675 |
2.4563 |
2.2272 |
1.1091 |
1.1091 |
2.1732 |
2.1732 |
2.8171 |
2.8171 |
4.7854 |
4.2752 |
4.2752 |
| C3 |
2.5587 |
1.5490 |
|
1.5552 |
2.5782 |
2.8523 |
3.5549 |
2.2070 |
2.2070 |
1.1039 |
1.1039 |
2.1857 |
2.1857 |
3.5392 |
2.8310 |
2.8310 |
| C4 |
3.9494 |
2.5871 |
1.5552 |
|
1.5558 |
4.3984 |
4.8066 |
2.8495 |
2.8495 |
2.1899 |
2.1899 |
1.1057 |
1.1057 |
2.2066 |
2.1999 |
2.1999 |
| C5 |
5.1369 |
3.9675 |
2.5782 |
1.5558 |
| 5.2884 |
6.1136 |
4.2944 |
4.2944 |
2.8082 |
2.8082 |
2.1890 |
2.1890 |
1.1029 |
1.1035 |
1.1035 |
| O6 |
1.2428 |
2.4563 |
2.8523 |
4.3984 |
5.2884 |
| 2.0682 |
3.1563 |
3.1563 |
2.7688 |
2.7688 |
4.8323 |
4.8323 |
6.3297 |
5.2770 |
5.2770 |
| H7 |
1.1201 |
2.2272 |
3.5549 |
4.8066 |
6.1136 |
2.0682 |
| 2.5214 |
2.5214 |
3.8187 |
3.8187 |
4.9693 |
4.9693 |
6.9912 |
6.2998 |
6.2998 |
| H8 |
2.1475 |
1.1091 |
2.2070 |
2.8495 |
4.2944 |
3.1563 |
2.5214 |
| 1.7711 |
3.1049 |
2.5506 |
2.6291 |
3.1724 |
4.9840 |
4.8400 |
4.5012 |
| H9 |
2.1475 |
1.1091 |
2.2070 |
2.8495 |
4.2944 |
3.1563 |
2.5214 |
1.7711 |
| 2.5506 |
3.1049 |
3.1724 |
2.6291 |
4.9840 |
4.5012 |
4.8400 |
| H10 |
2.7779 |
2.1732 |
1.1039 |
2.1899 |
2.8082 |
2.7688 |
3.8187 |
3.1049 |
2.5506 |
| 1.7702 |
3.0977 |
2.5387 |
3.8217 |
2.6113 |
3.1594 |
| H11 |
2.7779 |
2.1732 |
1.1039 |
2.1899 |
2.8082 |
2.7688 |
3.8187 |
2.5506 |
3.1049 |
1.7702 |
| 2.5387 |
3.0977 |
3.8217 |
3.1594 |
2.6113 |
| H12 |
4.2394 |
2.8171 |
2.1857 |
1.1057 |
2.1890 |
4.8323 |
4.9693 |
2.6291 |
3.1724 |
3.0977 |
2.5387 |
| 1.7798 |
2.5330 |
3.1065 |
2.5437 |
| H13 |
4.2394 |
2.8171 |
2.1857 |
1.1057 |
2.1890 |
4.8323 |
4.9693 |
3.1724 |
2.6291 |
2.5387 |
3.0977 |
1.7798 |
| 2.5330 |
2.5437 |
3.1065 |
| H14 |
6.0762 |
4.7854 |
3.5392 |
2.2066 |
1.1029 |
6.3297 |
6.9912 |
4.9840 |
4.9840 |
3.8217 |
3.8217 |
2.5330 |
2.5330 |
| 1.7885 |
1.7885 |
| H15 |
5.2797 |
4.2752 |
2.8310 |
2.1999 |
1.1035 |
5.2770 |
6.2998 |
4.8400 |
4.5012 |
2.6113 |
3.1594 |
3.1065 |
2.5437 |
1.7885 |
| 1.7868 |
| H16 |
5.2797 |
4.2752 |
2.8310 |
2.1999 |
1.1035 |
5.2770 |
6.2998 |
4.5012 |
4.8400 |
3.1594 |
2.6113 |
2.5437 |
3.1065 |
1.7885 |
1.7868 |
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Maximum atom distance is 6.9912Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.427 |
|
C2 |
C1 |
O6 |
124.427 |
|
C2 |
C3 |
C4 |
112.901 |
|
C3 |
C4 |
C5 |
111.943 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
107.893 |
|
C1 |
C2 |
H9 |
107.893 |
|
C2 |
C1 |
H7 |
113.500 |
|
C2 |
C3 |
H10 |
108.847 |
|
C2 |
C3 |
H11 |
108.847 |
|
C3 |
C2 |
H8 |
111.182 |
|
C3 |
C2 |
H9 |
111.182 |
|
C3 |
C4 |
H12 |
109.290 |
|
C3 |
C4 |
H13 |
109.290 |
|
C4 |
C3 |
H10 |
109.720 |
|
C4 |
C3 |
H11 |
109.720 |
|
C4 |
C5 |
H14 |
111.047 |
|
C4 |
C5 |
H15 |
110.481 |
|
C4 |
C5 |
H16 |
110.481 |
|
C5 |
C4 |
H12 |
109.507 |
|
C5 |
C4 |
H13 |
109.507 |
|
O6 |
C1 |
H7 |
122.074 |
|
H8 |
C2 |
H9 |
105.972 |
|
H10 |
C3 |
H11 |
106.602 |
|
H12 |
C4 |
H13 |
107.186 |
|
H14 |
C5 |
H15 |
108.312 |
|
H14 |
C5 |
H16 |
108.312 |
|
H15 |
C5 |
H16 |
108.116 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.