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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
HF/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3725 |
-0.6927 |
0.2172 |
|
1.3649 |
-0.7071 |
0.2187 |
| C2 |
-0.0897 |
0.0864 |
0.3932 |
|
0.0930 |
0.0903 |
0.3915 |
| C3 |
1.0471 |
-0.6753 |
-0.3081 |
|
-1.0572 |
-0.6660 |
-0.2936 |
| C4 |
2.4433 |
-0.1549 |
0.0177 |
|
-2.4449 |
-0.1239 |
0.0332 |
| C5 |
-0.2379 |
1.5357 |
-0.0532 |
|
0.2568 |
1.5317 |
-0.0745 |
| O6 |
-2.3725 |
-0.2718 |
-0.2511 |
|
2.3675 |
-0.3048 |
-0.2606 |
| H7 |
-1.3247 |
-1.7367 |
0.5502 |
|
1.3060 |
-1.7460 |
0.5655 |
| H8 |
0.1122 |
0.0572 |
1.4639 |
|
-0.1032 |
0.0775 |
1.4637 |
| H9 |
0.9937 |
-1.7225 |
-0.0256 |
|
-1.0153 |
-1.7100 |
0.0022 |
| H10 |
0.8862 |
-0.6382 |
-1.3814 |
|
-0.9019 |
-0.6448 |
-1.3681 |
| H11 |
3.1969 |
-0.7746 |
-0.4529 |
|
-3.2088 |
-0.7401 |
-0.4252 |
| H12 |
2.5883 |
0.8585 |
-0.3328 |
|
-2.5792 |
0.8867 |
-0.3297 |
| H13 |
2.6241 |
-0.1681 |
1.0871 |
|
-2.6198 |
-0.1209 |
1.1036 |
| H14 |
-0.4077 |
1.5941 |
-1.1211 |
|
0.4212 |
1.5742 |
-1.1440 |
| H15 |
-1.0807 |
2.0032 |
0.4367 |
|
1.1081 |
1.9949 |
0.4047 |
| H16 |
0.6500 |
2.1062 |
0.1840 |
|
-0.6225 |
2.1164 |
0.1602 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5111 |
2.4760 |
3.8586 |
2.5152 |
1.1818 |
1.0968 |
2.0787 |
2.5919 |
2.7677 |
4.6189 |
4.2891 |
4.1236 |
2.8199 |
2.7205 |
3.4533 |
| C2 |
1.5111 |
|
1.5376 |
2.5719 |
1.5237 |
2.3989 |
2.2076 |
1.0900 |
2.1497 |
2.1509 |
3.5012 |
2.8801 |
2.8126 |
2.1604 |
2.1583 |
2.1612 |
| C3 |
2.4760 |
1.5376 |
|
1.5252 |
2.5699 |
3.4439 |
2.7366 |
2.1333 |
1.0860 |
1.0859 |
2.1569 |
2.1745 |
2.1658 |
2.8156 |
3.5009 |
2.8525 |
| C4 |
3.8586 |
2.5719 |
1.5252 |
| 3.1704 |
4.8247 |
4.1211 |
2.7514 |
2.1356 |
2.1485 |
1.0833 |
1.0821 |
1.0846 |
3.5332 |
4.1534 |
2.8907 |
| C5 |
2.5152 |
1.5237 |
2.5699 |
3.1704 |
| 2.8040 |
3.5005 |
2.1472 |
3.4833 |
2.7845 |
4.1587 |
2.9196 |
3.5205 |
1.0829 |
1.0811 |
1.0817 |
| O6 |
1.1818 |
2.3989 |
3.4439 |
4.8247 |
2.8040 |
| 1.9713 |
3.0371 |
3.6724 |
3.4686 |
5.5957 |
5.0886 |
5.1737 |
2.8459 |
2.7050 |
3.8703 |
| H7 |
1.0968 |
2.2076 |
2.7366 |
4.1211 |
3.5005 |
1.9713 |
| 2.4734 |
2.3889 |
3.1346 |
4.7304 |
4.7777 |
4.2827 |
3.8377 |
3.7495 |
4.3361 |
| H8 |
2.0787 |
1.0900 |
2.1333 |
2.7514 |
2.1472 |
3.0371 |
2.4734 |
| 2.4825 |
3.0296 |
3.7257 |
3.1625 |
2.5499 |
3.0521 |
2.5030 |
2.4751 |
| H9 |
2.5919 |
2.1497 |
1.0860 |
2.1356 |
3.4833 |
3.6724 |
2.3889 |
2.4825 |
| 1.7394 |
2.4362 |
3.0494 |
2.5125 |
3.7635 |
4.2892 |
3.8498 |
| H10 |
2.7677 |
2.1509 |
1.0859 |
2.1485 |
2.7845 |
3.4686 |
3.1346 |
3.0296 |
1.7394 |
| 2.4940 |
2.4974 |
3.0554 |
2.5932 |
3.7618 |
3.1683 |
| H11 |
4.6189 |
3.5012 |
2.1569 |
1.0833 |
4.1587 |
5.5957 |
4.7304 |
3.7257 |
2.4362 |
2.4940 |
| 1.7469 |
1.7515 |
4.3646 |
5.1773 |
3.8976 |
| H12 |
4.2891 |
2.8801 |
2.1745 |
1.0821 |
2.9196 |
5.0886 |
4.7777 |
3.1625 |
3.0494 |
2.4974 |
1.7469 |
| 1.7526 |
3.1841 |
3.9197 |
2.3624 |
| H13 |
4.1236 |
2.8126 |
2.1658 |
1.0846 |
3.5205 |
5.1737 |
4.2827 |
2.5499 |
2.5125 |
3.0554 |
1.7515 |
1.7526 |
| 4.1441 |
4.3431 |
3.1441 |
| H14 |
2.8199 |
2.1604 |
2.8156 |
3.5332 |
1.0829 |
2.8459 |
3.8377 |
3.0521 |
3.7635 |
2.5932 |
4.3646 |
3.1841 |
4.1441 |
| 1.7456 |
1.7562 |
| H15 |
2.7205 |
2.1583 |
3.5009 |
4.1534 |
1.0811 |
2.7050 |
3.7495 |
2.5030 |
4.2892 |
3.7618 |
5.1773 |
3.9197 |
4.3431 |
1.7456 |
| 1.7520 |
| H16 |
3.4533 |
2.1612 |
2.8525 |
2.8907 |
1.0817 |
3.8703 |
4.3361 |
2.4751 |
3.8498 |
3.1683 |
3.8976 |
2.3624 |
3.1441 |
1.7562 |
1.7520 |
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Maximum atom distance is 5.5957Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.611 |
|
C1 |
C2 |
C5 |
111.944 |
|
C2 |
C1 |
O6 |
125.508 |
|
C2 |
C3 |
C4 |
114.224 |
|
C3 |
C2 |
C5 |
114.170 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
104.941 |
|
C2 |
C1 |
H7 |
114.735 |
|
C2 |
C3 |
H9 |
108.820 |
|
C2 |
C3 |
H10 |
108.923 |
|
C2 |
C5 |
H14 |
110.822 |
|
C2 |
C5 |
H15 |
110.757 |
|
C2 |
C5 |
H16 |
110.953 |
|
C3 |
C2 |
H8 |
107.327 |
|
C3 |
C4 |
H11 |
110.413 |
|
C3 |
C4 |
H12 |
111.902 |
|
C3 |
C4 |
H13 |
111.046 |
|
C4 |
C3 |
H9 |
108.573 |
|
C4 |
C3 |
H10 |
109.587 |
|
C5 |
C2 |
H8 |
109.346 |
|
O6 |
C1 |
H7 |
119.749 |
|
H9 |
C3 |
H10 |
106.422 |
|
H11 |
C4 |
H12 |
107.562 |
|
H11 |
C4 |
H13 |
107.783 |
|
H12 |
C4 |
H13 |
107.967 |
|
H14 |
C5 |
H15 |
107.539 |
|
H14 |
C5 |
H16 |
108.448 |
|
H15 |
C5 |
H16 |
108.203 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.