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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 (2-methylbutyraldehyde)
1A C1
1910171554
InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3/t5-/m1/s1 INChIKey=BYGQBDHUGHBGMD-RXMQYKEDSA-N
QCISD/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3715 |
-0.7038 |
0.2150 |
|
1.3647 |
-0.7164 |
0.2165 |
| C2 |
-0.0820 |
0.0729 |
0.4046 |
|
0.0845 |
0.0761 |
0.4035 |
| C3 |
1.0581 |
-0.6849 |
-0.3034 |
|
-1.0668 |
-0.6764 |
-0.2918 |
| C4 |
2.4521 |
-0.1364 |
0.0084 |
|
-2.4534 |
-0.1096 |
0.0201 |
| C5 |
-0.2386 |
1.5224 |
-0.0488 |
|
0.2548 |
1.5191 |
-0.0657 |
| O6 |
-2.3989 |
-0.2457 |
-0.2552 |
|
2.3950 |
-0.2744 |
-0.2627 |
| H7 |
-1.3297 |
-1.7697 |
0.5343 |
|
1.3127 |
-1.7784 |
0.5471 |
| H8 |
0.1274 |
0.0446 |
1.4896 |
|
-0.1205 |
0.0614 |
1.4895 |
| H9 |
1.0182 |
-1.7458 |
-0.0122 |
|
-1.0372 |
-1.7347 |
0.0102 |
| H10 |
0.8803 |
-0.6546 |
-1.3892 |
|
-0.8933 |
-0.6593 |
-1.3786 |
| H11 |
3.2255 |
-0.7483 |
-0.4720 |
|
-3.2354 |
-0.7180 |
-0.4507 |
| H12 |
2.5728 |
0.8922 |
-0.3502 |
|
-2.5644 |
0.9165 |
-0.3487 |
| H13 |
2.6412 |
-0.1423 |
1.0901 |
|
-2.6379 |
-0.1022 |
1.1026 |
| H14 |
-0.4095 |
1.5683 |
-1.1313 |
|
0.4216 |
1.5520 |
-1.1493 |
| H15 |
-1.0994 |
1.9906 |
0.4401 |
|
1.1228 |
1.9830 |
0.4148 |
| H16 |
0.6552 |
2.1100 |
0.1879 |
|
-0.6314 |
2.1188 |
0.1686 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5172 |
2.4843 |
3.8710 |
2.5117 |
1.2193 |
1.1135 |
2.1051 |
2.6169 |
2.7652 |
4.6482 |
4.2923 |
4.1452 |
2.8107 |
2.7174 |
3.4678 |
| C2 |
1.5172 |
|
1.5412 |
2.5734 |
1.5268 |
2.4301 |
2.2290 |
1.1053 |
2.1660 |
2.1617 |
3.5188 |
2.8790 |
2.8164 |
2.1686 |
2.1712 |
2.1772 |
| C3 |
2.4843 |
1.5412 |
|
1.5301 |
2.5725 |
3.4852 |
2.7532 |
2.1478 |
1.1009 |
1.1007 |
2.1748 |
2.1871 |
2.1777 |
2.8136 |
3.5165 |
2.8661 |
| C4 |
3.8710 |
2.5734 |
1.5301 |
| 3.1614 |
4.8595 |
4.1529 |
2.7624 |
2.1556 |
2.1662 |
1.0970 |
1.0960 |
1.0981 |
3.5205 |
4.1622 |
2.8823 |
| C5 |
2.5117 |
1.5268 |
2.5725 |
3.1614 |
| 2.7993 |
3.5168 |
2.1643 |
3.5017 |
2.7906 |
4.1635 |
2.8968 |
3.5159 |
1.0968 |
1.0952 |
1.0955 |
| O6 |
1.2193 |
2.4301 |
3.4852 |
4.8595 |
2.7993 |
| 2.0222 |
3.0840 |
3.7399 |
3.4938 |
5.6510 |
5.1011 |
5.2177 |
2.8313 |
2.6783 |
3.8824 |
| H7 |
1.1135 |
2.2290 |
2.7532 |
4.1529 |
3.5168 |
2.0222 |
| 2.5154 |
2.4108 |
3.1349 |
4.7755 |
4.8059 |
4.3273 |
3.8423 |
3.7685 |
4.3717 |
| H8 |
2.1051 |
1.1053 |
2.1478 |
2.7624 |
2.1643 |
3.0840 |
2.5154 |
| 2.5009 |
3.0566 |
3.7516 |
3.1754 |
2.5522 |
3.0788 |
2.5285 |
2.4977 |
| H9 |
2.6169 |
2.1660 |
1.1009 |
2.1556 |
3.5017 |
3.7399 |
2.4108 |
2.5009 |
| 1.7623 |
2.4654 |
3.0805 |
2.5339 |
3.7781 |
4.3185 |
3.8780 |
| H10 |
2.7652 |
2.1617 |
1.1007 |
2.1662 |
2.7906 |
3.4938 |
3.1349 |
3.0566 |
1.7623 |
| 2.5198 |
2.5172 |
3.0839 |
2.5829 |
3.7766 |
3.1907 |
| H11 |
4.6482 |
3.5188 |
2.1748 |
1.0970 |
4.1635 |
5.6510 |
4.7755 |
3.7516 |
2.4654 |
2.5198 |
| 1.7698 |
1.7745 |
4.3606 |
5.1999 |
3.9002 |
| H12 |
4.2923 |
2.8790 |
2.1871 |
1.0960 |
2.8968 |
5.1011 |
4.8059 |
3.1754 |
3.0805 |
2.5172 |
1.7698 |
| 1.7746 |
3.1561 |
3.9136 |
2.3345 |
| H13 |
4.1452 |
2.8164 |
2.1777 |
1.0981 |
3.5159 |
5.2177 |
4.3273 |
2.5522 |
2.5339 |
3.0839 |
1.7745 |
1.7746 |
| 4.1434 |
4.3548 |
3.1355 |
| H14 |
2.8107 |
2.1686 |
2.8136 |
3.5205 |
1.0968 |
2.8313 |
3.8423 |
3.0788 |
3.7781 |
2.5829 |
4.3606 |
3.1561 |
4.1434 |
| 1.7674 |
1.7796 |
| H15 |
2.7174 |
2.1712 |
3.5165 |
4.1622 |
1.0952 |
2.6783 |
3.7685 |
2.5285 |
4.3185 |
3.7766 |
5.1999 |
3.9136 |
4.3548 |
1.7674 |
| 1.7767 |
| H16 |
3.4678 |
2.1772 |
2.8661 |
2.8823 |
1.0955 |
3.8824 |
4.3717 |
2.4977 |
3.8780 |
3.1907 |
3.9002 |
2.3345 |
3.1355 |
1.7796 |
1.7767 |
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Maximum atom distance is 5.6510Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.640 |
|
C1 |
C2 |
C5 |
111.204 |
|
C2 |
C1 |
O6 |
124.895 |
|
C2 |
C3 |
C4 |
113.836 |
|
C3 |
C2 |
C5 |
113.965 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
105.701 |
|
C2 |
C1 |
H7 |
114.978 |
|
C2 |
C3 |
H9 |
108.995 |
|
C2 |
C3 |
H10 |
108.673 |
|
C2 |
C5 |
H14 |
110.418 |
|
C2 |
C5 |
H15 |
110.726 |
|
C2 |
C5 |
H16 |
111.186 |
|
C3 |
C2 |
H8 |
107.350 |
|
C3 |
C4 |
H11 |
110.675 |
|
C3 |
C4 |
H12 |
111.715 |
|
C3 |
C4 |
H13 |
110.836 |
|
C4 |
C3 |
H9 |
108.937 |
|
C4 |
C3 |
H10 |
109.774 |
|
C5 |
C2 |
H8 |
109.585 |
|
O6 |
C1 |
H7 |
120.125 |
|
H9 |
C3 |
H10 |
106.354 |
|
H11 |
C4 |
H12 |
107.616 |
|
H11 |
C4 |
H13 |
107.881 |
|
H12 |
C4 |
H13 |
107.962 |
|
H14 |
C5 |
H15 |
107.468 |
|
H14 |
C5 |
H16 |
108.537 |
|
H15 |
C5 |
H16 |
108.391 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.