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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
HSEh1PBE/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3692 |
-0.6958 |
0.2052 |
|
1.3615 |
-0.7100 |
0.2074 |
| C2 |
-0.0859 |
0.0768 |
0.3913 |
|
0.0887 |
0.0804 |
0.3900 |
| C3 |
1.0541 |
-0.6823 |
-0.3041 |
|
-1.0637 |
-0.6729 |
-0.2913 |
| C4 |
2.4400 |
-0.1427 |
0.0166 |
|
-2.4415 |
-0.1127 |
0.0292 |
| C5 |
-0.2313 |
1.5216 |
-0.0516 |
|
0.2495 |
1.5180 |
-0.0706 |
| O6 |
-2.3915 |
-0.2508 |
-0.2404 |
|
2.3871 |
-0.2827 |
-0.2481 |
| H7 |
-1.3129 |
-1.7652 |
0.5167 |
|
1.2937 |
-1.7749 |
0.5317 |
| H8 |
0.1168 |
0.0379 |
1.4752 |
|
-0.1095 |
0.0567 |
1.4752 |
| H9 |
1.0063 |
-1.7403 |
-0.0166 |
|
-1.0275 |
-1.7280 |
0.0085 |
| H10 |
0.8863 |
-0.6552 |
-1.3880 |
|
-0.9006 |
-0.6606 |
-1.3761 |
| H11 |
3.2150 |
-0.7505 |
-0.4577 |
|
-3.2260 |
-0.7165 |
-0.4344 |
| H12 |
2.5722 |
0.8833 |
-0.3356 |
|
-2.5627 |
0.9106 |
-0.3346 |
| H13 |
2.6286 |
-0.1502 |
1.0949 |
|
-2.6252 |
-0.1051 |
1.1083 |
| H14 |
-0.3867 |
1.5817 |
-1.1324 |
|
0.4007 |
1.5634 |
-1.1527 |
| H15 |
-1.0954 |
1.9908 |
0.4223 |
|
1.1215 |
1.9821 |
0.3938 |
| H16 |
0.6548 |
2.1084 |
0.1994 |
|
-0.6282 |
2.1184 |
0.1773 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5094 |
2.4763 |
3.8538 |
2.5056 |
1.2007 |
1.1152 |
2.0879 |
2.6044 |
2.7617 |
4.6322 |
4.2802 |
4.1318 |
2.8181 |
2.7093 |
3.4584 |
| C2 |
1.5094 |
|
1.5361 |
2.5630 |
1.5181 |
2.4128 |
2.2168 |
1.1034 |
2.1590 |
2.1556 |
3.5074 |
2.8713 |
2.8135 |
2.1626 |
2.1641 |
2.1709 |
| C3 |
2.4763 |
1.5361 |
|
1.5214 |
2.5638 |
3.4731 |
2.7294 |
2.1362 |
1.0974 |
1.0971 |
2.1674 |
2.1809 |
2.1724 |
2.8085 |
3.5063 |
2.8637 |
| C4 |
3.8538 |
2.5630 |
1.5214 |
| 3.1481 |
4.8395 |
4.1191 |
2.7491 |
2.1468 |
2.1563 |
1.0931 |
1.0928 |
1.0947 |
3.5049 |
4.1492 |
2.8789 |
| C5 |
2.5056 |
1.5181 |
2.5638 |
3.1481 |
| 2.8006 |
3.5066 |
2.1573 |
3.4890 |
2.7881 |
4.1478 |
2.8892 |
3.5055 |
1.0936 |
1.0915 |
1.0920 |
| O6 |
1.2007 |
2.4128 |
3.4731 |
4.8395 |
2.8006 |
| 2.0075 |
3.0525 |
3.7167 |
3.4963 |
5.6329 |
5.0924 |
5.1956 |
2.8588 |
2.6727 |
3.8780 |
| H7 |
1.1152 |
2.2168 |
2.7294 |
4.1191 |
3.5066 |
2.0075 |
| 2.4928 |
2.3799 |
3.1139 |
4.7415 |
4.7786 |
4.2987 |
3.8444 |
3.7635 |
4.3563 |
| H8 |
2.0879 |
1.1034 |
2.1362 |
2.7491 |
2.1573 |
3.0525 |
2.4928 |
| 2.4857 |
3.0447 |
3.7359 |
3.1659 |
2.5474 |
3.0719 |
2.5283 |
2.4909 |
| H9 |
2.6044 |
2.1590 |
1.0974 |
2.1468 |
3.4890 |
3.7167 |
2.3799 |
2.4857 |
| 1.7529 |
2.4602 |
3.0719 |
2.5290 |
3.7711 |
4.3048 |
3.8708 |
| H10 |
2.7617 |
2.1556 |
1.0971 |
2.1563 |
2.7881 |
3.4963 |
3.1139 |
3.0447 |
1.7529 |
| 2.5095 |
2.5132 |
3.0750 |
2.5864 |
3.7690 |
3.1954 |
| H11 |
4.6322 |
3.5074 |
2.1674 |
1.0931 |
4.1478 |
5.6329 |
4.7415 |
3.7359 |
2.4602 |
2.5095 |
| 1.7599 |
1.7649 |
4.3436 |
5.1836 |
3.8936 |
| H12 |
4.2802 |
2.8713 |
2.1809 |
1.0928 |
2.8892 |
5.0924 |
4.7786 |
3.1659 |
3.0719 |
2.5132 |
1.7599 |
| 1.7657 |
3.1428 |
3.9054 |
2.3374 |
| H13 |
4.1318 |
2.8135 |
2.1724 |
1.0947 |
3.5055 |
5.1956 |
4.2987 |
2.5474 |
2.5290 |
3.0750 |
1.7649 |
1.7657 |
| 4.1295 |
4.3480 |
3.1304 |
| H14 |
2.8181 |
2.1626 |
2.8085 |
3.5049 |
1.0936 |
2.8588 |
3.8444 |
3.0719 |
3.7711 |
2.5864 |
4.3436 |
3.1428 |
4.1295 |
| 1.7569 |
1.7708 |
| H15 |
2.7093 |
2.1641 |
3.5063 |
4.1492 |
1.0915 |
2.6727 |
3.7635 |
2.5283 |
4.3048 |
3.7690 |
5.1836 |
3.9054 |
4.3480 |
1.7569 |
| 1.7683 |
| H16 |
3.4584 |
2.1709 |
2.8637 |
2.8789 |
1.0920 |
3.8780 |
4.3563 |
2.4909 |
3.8708 |
3.1954 |
3.8936 |
2.3374 |
3.1304 |
1.7708 |
1.7683 |
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Maximum atom distance is 5.6329Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.798 |
|
C1 |
C2 |
C5 |
111.704 |
|
C2 |
C1 |
O6 |
125.438 |
|
C2 |
C3 |
C4 |
113.918 |
|
C3 |
C2 |
C5 |
114.161 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
105.024 |
|
C2 |
C1 |
H7 |
114.427 |
|
C2 |
C3 |
H9 |
108.996 |
|
C2 |
C3 |
H10 |
108.752 |
|
C2 |
C5 |
H14 |
110.747 |
|
C2 |
C5 |
H15 |
110.992 |
|
C2 |
C5 |
H16 |
111.512 |
|
C3 |
C2 |
H8 |
106.913 |
|
C3 |
C4 |
H11 |
110.929 |
|
C3 |
C4 |
H12 |
112.034 |
|
C3 |
C4 |
H13 |
111.233 |
|
C4 |
C3 |
H9 |
109.049 |
|
C4 |
C3 |
H10 |
109.805 |
|
C5 |
C2 |
H8 |
109.738 |
|
O6 |
C1 |
H7 |
120.134 |
|
H9 |
C3 |
H10 |
106.019 |
|
H11 |
C4 |
H12 |
107.243 |
|
H11 |
C4 |
H13 |
107.546 |
|
H12 |
C4 |
H13 |
107.639 |
|
H14 |
C5 |
H15 |
107.031 |
|
H14 |
C5 |
H16 |
108.235 |
|
H15 |
C5 |
H16 |
108.160 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.