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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
Maximum atom distance is 5.6510Å between atoms O6 and H11.
picture of 2-methylbutyraldehyde
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
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.