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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-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 |
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Maximum atom distance is 5.3099Å
between atoms H4 and H14.
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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.