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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 C5H10O (Pentanal)
1A' C1
1910171554
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 INChIKey=HGBOYTHUEUWSSQ-UHFFFAOYSA-N
B3LYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8475 |
-2.0556 |
0.0000 |
|
-1.3937 |
1.7325 |
0.0000 |
| C2 |
-0.3386 |
-1.1283 |
0.0000 |
|
-1.1519 |
0.2465 |
0.0000 |
| C3 |
0.0000 |
0.3574 |
0.0000 |
|
0.3133 |
-0.1721 |
0.0000 |
| C4 |
-1.2397 |
1.2526 |
0.0000 |
|
0.5010 |
-1.6896 |
0.0000 |
| C5 |
-0.8999 |
2.7421 |
0.0000 |
|
1.9701 |
-2.1090 |
0.0000 |
| O6 |
2.0002 |
-1.7076 |
0.0000 |
|
-0.5336 |
2.5753 |
0.0000 |
| H7 |
0.5882 |
-3.1362 |
0.0000 |
|
-2.4655 |
2.0255 |
0.0000 |
| H8 |
-0.9534 |
-1.3996 |
0.8678 |
|
-1.6857 |
-0.1618 |
0.8678 |
| H9 |
-0.9534 |
-1.3996 |
-0.8678 |
|
-1.6857 |
-0.1618 |
-0.8678 |
| H10 |
0.6202 |
0.5831 |
-0.8706 |
|
0.8097 |
0.2628 |
-0.8706 |
| H11 |
0.6202 |
0.5831 |
0.8706 |
|
0.8097 |
0.2628 |
0.8706 |
| H12 |
-1.8554 |
1.0197 |
0.8743 |
|
0.0004 |
-2.1172 |
0.8743 |
| H13 |
-1.8554 |
1.0197 |
-0.8743 |
|
0.0004 |
-2.1172 |
-0.8743 |
| H14 |
-1.8012 |
3.3565 |
0.0000 |
|
2.0746 |
-3.1947 |
0.0000 |
| H15 |
-0.3137 |
3.0123 |
-0.8805 |
|
2.4891 |
-1.7253 |
-0.8805 |
| H16 |
-0.3137 |
3.0123 |
0.8805 |
|
2.4891 |
-1.7253 |
0.8805 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5055 |
2.5575 |
3.9116 |
5.1060 |
1.2041 |
1.1112 |
2.1040 |
2.1040 |
2.7879 |
2.7879 |
4.1866 |
4.1866 |
6.0255 |
5.2733 |
5.2733 |
| C2 |
1.5055 |
|
1.5238 |
2.5457 |
3.9109 |
2.4095 |
2.2114 |
1.0976 |
1.0976 |
2.1462 |
2.1462 |
2.7712 |
2.7712 |
4.7173 |
4.2333 |
4.2333 |
| C3 |
2.5575 |
1.5238 |
|
1.5291 |
2.5488 |
2.8749 |
3.5428 |
2.1793 |
2.1793 |
1.0925 |
1.0925 |
2.1554 |
2.1554 |
3.4984 |
2.8146 |
2.8146 |
| C4 |
3.9116 |
2.5457 |
1.5291 |
|
1.5278 |
4.3886 |
4.7542 |
2.8052 |
2.8052 |
2.1599 |
2.1599 |
1.0944 |
1.0944 |
2.1775 |
2.1747 |
2.1747 |
| C5 |
5.1060 |
3.9109 |
2.5488 |
1.5278 |
| 5.3114 |
6.0637 |
4.2320 |
4.2320 |
2.7803 |
2.7803 |
2.1550 |
2.1550 |
1.0908 |
1.0918 |
1.0918 |
| O6 |
1.2041 |
2.4095 |
2.8749 |
4.3886 |
5.3114 |
| 2.0086 |
3.0939 |
3.0939 |
2.8124 |
2.8124 |
4.8030 |
4.8030 |
6.3321 |
5.3298 |
5.3298 |
| H7 |
1.1112 |
2.2114 |
3.5428 |
4.7542 |
6.0637 |
2.0086 |
| 2.4790 |
2.4790 |
3.8199 |
3.8199 |
4.8997 |
4.8997 |
6.9183 |
6.2763 |
6.2763 |
| H8 |
2.1040 |
1.0976 |
2.1793 |
2.8052 |
4.2320 |
3.0939 |
2.4790 |
| 1.7357 |
3.0707 |
2.5313 |
2.5820 |
3.1147 |
4.9083 |
4.7886 |
4.4580 |
| H9 |
2.1040 |
1.0976 |
2.1793 |
2.8052 |
4.2320 |
3.0939 |
2.4790 |
1.7357 |
| 2.5313 |
3.0707 |
3.1147 |
2.5820 |
4.9083 |
4.4580 |
4.7886 |
| H10 |
2.7879 |
2.1462 |
1.0925 |
2.1599 |
2.7803 |
2.8124 |
3.8199 |
3.0707 |
2.5313 |
| 1.7412 |
3.0601 |
2.5138 |
3.7832 |
2.6026 |
3.1369 |
| H11 |
2.7879 |
2.1462 |
1.0925 |
2.1599 |
2.7803 |
2.8124 |
3.8199 |
2.5313 |
3.0707 |
1.7412 |
| 2.5138 |
3.0601 |
3.7832 |
3.1369 |
2.6026 |
| H12 |
4.1866 |
2.7712 |
2.1554 |
1.0944 |
2.1550 |
4.8030 |
4.8997 |
2.5820 |
3.1147 |
3.0601 |
2.5138 |
| 1.7486 |
2.4955 |
3.0703 |
2.5194 |
| H13 |
4.1866 |
2.7712 |
2.1554 |
1.0944 |
2.1550 |
4.8030 |
4.8997 |
3.1147 |
2.5820 |
2.5138 |
3.0601 |
1.7486 |
| 2.4955 |
2.5194 |
3.0703 |
| H14 |
6.0255 |
4.7173 |
3.4984 |
2.1775 |
1.0908 |
6.3321 |
6.9183 |
4.9083 |
4.9083 |
3.7832 |
3.7832 |
2.4955 |
2.4955 |
| 1.7625 |
1.7625 |
| H15 |
5.2733 |
4.2333 |
2.8146 |
2.1747 |
1.0918 |
5.3298 |
6.2763 |
4.7886 |
4.4580 |
2.6026 |
3.1369 |
3.0703 |
2.5194 |
1.7625 |
| 1.7611 |
| H16 |
5.2733 |
4.2333 |
2.8146 |
2.1747 |
1.0918 |
5.3298 |
6.2763 |
4.4580 |
4.7886 |
3.1369 |
2.6026 |
2.5194 |
3.0703 |
1.7625 |
1.7611 |
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Maximum atom distance is 6.9183Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
115.182 |
|
C2 |
C1 |
O6 |
125.181 |
|
C2 |
C3 |
C4 |
112.997 |
|
C3 |
C4 |
C5 |
112.984 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
106.803 |
|
C1 |
C2 |
H9 |
106.803 |
|
C2 |
C1 |
H7 |
114.528 |
|
C2 |
C3 |
H10 |
109.119 |
|
C2 |
C3 |
H11 |
109.119 |
|
C3 |
C2 |
H8 |
111.434 |
|
C3 |
C2 |
H9 |
111.434 |
|
C3 |
C4 |
H12 |
109.363 |
|
C3 |
C4 |
H13 |
109.363 |
|
C4 |
C3 |
H10 |
109.834 |
|
C4 |
C3 |
H11 |
109.834 |
|
C4 |
C5 |
H14 |
111.429 |
|
C4 |
C5 |
H15 |
111.142 |
|
C4 |
C5 |
H16 |
111.142 |
|
C5 |
C4 |
H12 |
109.427 |
|
C5 |
C4 |
H13 |
109.427 |
|
O6 |
C1 |
H7 |
120.291 |
|
H8 |
C2 |
H9 |
104.492 |
|
H10 |
C3 |
H11 |
105.672 |
|
H12 |
C4 |
H13 |
106.039 |
|
H14 |
C5 |
H15 |
107.714 |
|
H14 |
C5 |
H16 |
107.714 |
|
H15 |
C5 |
H16 |
107.517 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.