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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

B2PLYP=FULL/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3730 -0.6999 0.2133   1.3663 -0.7125 0.2146
C2 -0.0849 0.0781 0.3963   0.0877 0.0815 0.3950
C3 1.0562 -0.6808 -0.3098   -1.0650 -0.6726 -0.2975
C4 2.4508 -0.1449 0.0162   -2.4521 -0.1179 0.0292
C5 -0.2354 1.5287 -0.0505   0.2518 1.5254 -0.0682
O6 -2.3966 -0.2549 -0.2482   2.3925 -0.2838 -0.2565
H7 -1.3149 -1.7627 0.5377   1.2982 -1.7710 0.5508
H8 0.1232 0.0405 1.4767   -0.1157 0.0579 1.4768
H9 1.0064 -1.7385 -0.0277   -1.0253 -1.7276 -0.0041
H10 0.8868 -0.6397 -1.3916   -0.9003 -0.6450 -1.3804
H11 3.2199 -0.7491 -0.4697   -3.2301 -0.7189 -0.4465
H12 2.5774 0.8848 -0.3228   -2.5691 0.9094 -0.3205
H13 2.6354 -0.1698 1.0936   -2.6318 -0.1291 1.1077
H14 -0.4058 1.5800 -1.1282   0.4176 1.5631 -1.1472
H15 -1.0924 1.9955 0.4364   1.1161 1.9881 0.4095
H16 0.6559 2.1105 0.1877   -0.6320 2.1195 0.1677
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5159 2.4850 3.8689 2.5161 1.2078 1.1127 2.0936 2.6074 2.7724 4.6437 4.2901 4.1380 2.8166 2.7192 3.4664
C2 1.5159 1.5417 2.5737 1.5253 2.4229 2.2185 1.1009 2.1612 2.1578 3.5152 2.8733 2.8192 2.1639 2.1663 2.1733
C3 2.4850 1.5417 1.5292 2.5725 3.4795 2.7406 2.1407 1.0958 1.0957 2.1707 2.1830 2.1736 2.8140 3.5123 2.8635
C4 3.8689 2.5737 1.5292 3.1656 4.8559 4.1316 2.7541 2.1513 2.1617 1.0921 1.0914 1.0934 3.5277 4.1608 2.8875
C5 2.5161 1.5253 2.5725 3.1656 2.8091 3.5135 2.1624 3.4953 2.7857 4.1598 2.8984 3.5264 1.0923 1.0906 1.0908
O6 1.2078 2.4229 3.4795 4.8559 2.8091 2.0152 3.0680 3.7189 3.4980 5.6426 5.1035 5.2085 2.8469 2.6897 3.8864
H7 1.1127 2.2185 2.7406 4.1316 3.5135 2.0152 2.4903 2.3893 3.1354 4.7547 4.7854 4.2955 3.8439 3.7662 4.3599
H8 2.0936 1.1009 2.1407 2.7541 2.1624 3.0680 2.4903 2.4916 3.0451 3.7419 3.1582 2.5499 3.0717 2.5263 2.4961
H9 2.6074 2.1612 1.0958 2.1513 3.4953 3.7189 2.3893 2.4916 1.7555 2.4646 3.0720 2.5243 3.7706 4.3085 3.8710
H10 2.7724 2.1578 1.0957 2.1617 2.7857 3.4980 3.1354 3.0451 1.7555 2.5111 2.5149 3.0748 2.5821 3.7687 3.1798
H11 4.6437 3.5152 2.1707 1.0921 4.1598 5.6426 4.7547 3.7419 2.4646 2.5111 1.7618 1.7667 4.3594 5.1913 3.8966
H12 4.2901 2.8733 2.1830 1.0914 2.8984 5.1035 4.7854 3.1582 3.0720 2.5149 1.7618 1.7669 3.1672 3.9087 2.3356
H13 4.1380 2.8192 2.1736 1.0934 3.5264 5.2085 4.2955 2.5499 2.5243 3.0748 1.7667 1.7669 4.1530 4.3608 3.1526
H14 2.8166 2.1639 2.8140 3.5277 1.0923 2.8469 3.8439 3.0717 3.7706 2.5821 4.3594 3.1672 4.1530 1.7584 1.7721
H15 2.7192 2.1663 3.5123 4.1608 1.0906 2.6897 3.7662 2.5263 4.3085 3.7687 5.1913 3.9087 4.3608 1.7584 1.7697
H16 3.4664 2.1733 2.8635 2.8875 1.0908 3.8864 4.3599 2.4961 3.8710 3.1798 3.8966 2.3356 3.1526 1.7721 1.7697
Maximum atom distance is 5.6426Å 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 108.722 C1 C2 C5 111.648
C2 C1 O6 125.252 C2 C3 C4 113.881
C3 C2 C5 114.020
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 105.164 C2 C1 H7 114.246
C2 C3 H9 108.881 C2 C3 H10 108.618
C2 C5 H14 110.428 C2 C5 H15 110.722
C2 C5 H16 111.264 C3 C2 H8 107.021
C3 C4 H11 110.704 C3 C4 H12 111.730
C3 C4 H13 110.857 C4 C3 H9 108.958
C4 C3 H10 109.774 C5 C2 H8 109.794
O6 C1 H7 120.501 H9 C3 H10 106.463
H11 C4 H12 107.580 H11 C4 H13 107.873
H12 C4 H13 107.938 H14 C5 H15 107.328
H14 C5 H16 108.534 H15 C5 H16 108.444

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.