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Geometry for C5H10O (2-Butanone, 3-methyl-) 1A C1

1910171554
InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3 INChIKey=SYBYTAAJFKOIEJ-UHFFFAOYSA-N

BLYP/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.6974 -0.7401 -0.9243   -1.6953 0.5722 -1.0402
C2 0.8724 -0.1311 -0.1803   -0.8701 0.0680 -0.2217
H3 1.0553 1.8546 0.8132   -0.9875 -1.8448 0.9146
H4 2.4409 0.7416 1.1249   -2.4419 -0.7911 1.0885
H5 0.8605 0.4892 1.9645   -0.9127 -0.3881 1.9636
C6 1.3402 0.8012 1.0145   -1.3360 -0.7969 1.0234
H7 -0.8389 -0.8820 -1.3200   0.8439 0.8263 -1.3525
C8 -0.7128 -0.2675 -0.3982   0.7132 0.2765 -0.3913
H9 -0.9175 1.6658 -1.4802   1.0644 -1.7179 -1.3127
H10 -0.9024 -2.0232 0.9565   0.7537 2.1367 0.8301
H11 -1.3269 1.7672 0.2700   1.4069 -1.6647 0.4539
H12 -1.3106 -0.4553 1.7414   1.2124 0.6574 1.7480
H13 -2.4617 -1.2080 0.5859   2.3680 1.3848 0.5808
H14 -2.4708 0.9914 -0.8770   2.5538 -0.9140 -0.7069
C15 -1.3870 -1.0378 0.8017   1.2960 1.1713 0.7695
C16 -1.3974 1.1318 -0.6350   1.4804 -1.0960 -0.4943
Atom - Atom Distances (Å)
  O1 C2 H3 H4 H5 C6 H7 C8 H9 H10 H11 H12 H13 H14 C15 C16
O1 1.2668 3.1881 2.6358 3.2491 2.5024 2.5709 2.5118 3.5965 3.4559 4.1060 4.0293 4.4495 4.5138 3.5470 3.6285
C2 1.2668 2.2280 2.2193 2.2328 1.5861 2.1889 1.6060 2.8500 2.8324 2.9400 2.9264 3.5865 3.5948 2.6252 2.6370
H3 3.1881 2.2280 1.8044 1.7966 1.1097 3.9533 3.0162 3.0310 4.3464 2.4450 3.4344 4.6691 4.0045 3.7857 2.9387
H4 2.6358 2.2193 1.8044 1.8073 1.1078 4.4013 3.6448 4.3496 4.3417 3.9975 3.9858 5.3035 5.3099 4.2337 4.2406
H5 3.2491 2.2328 1.7966 1.8073 1.1091 3.9442 2.9378 4.0511 3.2305 3.0479 2.3782 3.9772 4.4073 2.9556 3.5027
C6 2.5024 1.5861 1.1097 1.1078 1.1091 3.6100 2.7116 3.4739 3.6069 2.9328 3.0223 4.3215 4.2589 3.2963 3.2133
H7 2.5709 2.1889 3.9533 4.4013 3.9442 3.6100 1.1150 2.5541 2.5474 3.1281 3.1269 2.5243 2.5237 2.1969 2.1992
C8 2.5118 1.6060 3.0162 3.6448 2.9378 2.7116 1.1150 2.2249 2.2257 2.2279 2.2295 2.2162 2.2146 1.5772 1.5757
H9 3.5965 2.8500 3.0310 4.3496 4.0511 3.4739 2.5541 2.2249 4.4211 1.8003 3.8771 3.8615 1.7976 3.5689 1.1089
H10 3.4559 2.8324 4.3464 4.3417 3.2305 3.6069 2.5474 2.2257 4.4211 3.8754 1.8003 1.7982 3.8613 1.1089 3.5682
H11 4.1060 2.9400 2.4450 3.9975 3.0479 2.9328 3.1281 2.2279 1.8003 3.8754 2.6655 3.1998 1.7961 2.8556 1.1081
H12 4.0293 2.9264 3.4344 3.9858 2.3782 3.0223 3.1269 2.2295 3.8771 1.8003 2.6655 1.7964 3.2086 1.1083 2.8590
H13 4.4495 3.5865 4.6691 5.3035 3.9772 4.3215 2.5243 2.2162 3.8615 1.7982 3.1998 1.7964 2.6414 1.1093 2.8456
H14 4.5138 3.5948 4.0045 5.3099 4.4073 4.2589 2.5237 2.2146 1.7976 3.8613 1.7961 3.2086 2.6414 2.8479 1.1093
C15 3.5470 2.6252 3.7857 4.2337 2.9556 3.2963 2.1969 1.5772 3.5689 1.1089 2.8556 1.1083 1.1093 2.8479 2.6022
C16 3.6285 2.6370 2.9387 4.2406 3.5027 3.2133 2.1992 1.5757 1.1089 3.5682 1.1081 2.8590 2.8456 1.1093 2.6022
Maximum atom distance is 5.3099Å between atoms H4 and H14.
picture of 2-Butanone, 3-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C6 122.199 O1 C2 C8 121.488
C2 C8 C15 111.112 C2 C8 C16 111.954
C6 C2 C8 116.313 C15 C8 C16 111.245
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C6 H3 110.222 C2 C6 H4 109.663
C2 C6 H5 110.633 C2 C8 H7 105.698
H3 C6 H4 108.920 H3 C6 H5 108.141
H4 C6 H5 109.223 H7 C8 C15 108.146
H7 C8 C16 108.425 C8 C15 H10 110.698
C8 C15 H12 111.031 C8 C15 H13 109.939
C8 C16 H9 110.741 C8 C16 H11 111.029
C8 C16 H14 109.926 H9 C16 H11 108.589
H9 C16 H14 108.272 H10 C15 H12 108.571
H10 C15 H13 108.318 H11 C16 H14 108.199
H12 C15 H13 108.201

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