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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
MP2/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3792 |
-0.6840 |
0.2469 |
|
1.3732 |
-0.6956 |
0.2476 |
| C2 |
-0.0832 |
0.0816 |
0.4285 |
|
0.0865 |
0.0859 |
0.4269 |
| C3 |
1.0341 |
-0.7038 |
-0.2951 |
|
-1.0431 |
-0.6963 |
-0.2807 |
| C4 |
2.4372 |
-0.1515 |
-0.0162 |
|
-2.4387 |
-0.1257 |
-0.0008 |
| C5 |
-0.2069 |
1.5315 |
-0.0396 |
|
0.2229 |
1.5286 |
-0.0596 |
| O6 |
-2.3840 |
-0.2458 |
-0.3029 |
|
2.3795 |
-0.2749 |
-0.3131 |
| H7 |
-1.3677 |
-1.7313 |
0.6400 |
|
1.3529 |
-1.7379 |
0.6537 |
| H8 |
0.1388 |
0.0452 |
1.5150 |
|
-0.1296 |
0.0653 |
1.5151 |
| H9 |
0.9923 |
-1.7623 |
0.0188 |
|
-1.0108 |
-1.7512 |
0.0461 |
| H10 |
0.8290 |
-0.6851 |
-1.3808 |
|
-0.8440 |
-0.6931 |
-1.3676 |
| H11 |
3.2058 |
-0.7788 |
-0.4939 |
|
-3.2167 |
-0.7505 |
-0.4664 |
| H12 |
2.5539 |
0.8715 |
-0.4042 |
|
-2.5467 |
0.8937 |
-0.4007 |
| H13 |
2.6391 |
-0.1324 |
1.0675 |
|
-2.6342 |
-0.0911 |
1.0838 |
| H14 |
-0.3639 |
1.5694 |
-1.1292 |
|
0.3741 |
1.5515 |
-1.1505 |
| H15 |
-1.0673 |
2.0244 |
0.4369 |
|
1.0912 |
2.0181 |
0.4059 |
| H16 |
0.7000 |
2.1030 |
0.2065 |
|
-0.6765 |
2.1127 |
0.1844 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5162 |
2.4735 |
3.8623 |
2.5229 |
1.2263 |
1.1188 |
2.1081 |
2.6151 |
2.7432 |
4.6454 |
4.2793 |
4.1381 |
2.8288 |
2.7329 |
3.4773 |
| C2 |
1.5162 |
|
1.5456 |
2.5699 |
1.5286 |
2.4363 |
2.2319 |
1.1096 |
2.1735 |
2.1664 |
3.5226 |
2.8760 |
2.8044 |
2.1723 |
2.1778 |
2.1791 |
| C3 |
2.4735 |
1.5456 |
|
1.5335 |
2.5695 |
3.4486 |
2.7747 |
2.1539 |
1.1048 |
1.1051 |
2.1821 |
2.1916 |
2.1816 |
2.7960 |
3.5206 |
2.8708 |
| C4 |
3.8623 |
2.5699 |
1.5335 |
| 3.1344 |
4.8306 |
4.1718 |
2.7688 |
2.1642 |
2.1756 |
1.1011 |
1.1003 |
1.1026 |
3.4708 |
4.1499 |
2.8549 |
| C5 |
2.5229 |
1.5286 |
2.5695 |
3.1344 |
| 2.8227 |
3.5293 |
2.1784 |
3.5058 |
2.7902 |
4.1462 |
2.8619 |
3.4777 |
1.1015 |
1.1001 |
1.0998 |
| O6 |
1.2263 |
2.4363 |
3.4486 |
4.8306 |
2.8227 |
| 2.0319 |
3.1231 |
3.7152 |
3.4173 |
5.6184 |
5.0637 |
5.2079 |
2.8388 |
2.7266 |
3.9099 |
| H7 |
1.1188 |
2.2319 |
2.7747 |
4.1718 |
3.5293 |
2.0319 |
| 2.4882 |
2.4406 |
3.1629 |
4.8073 |
4.8211 |
4.3351 |
3.8772 |
3.7732 |
4.3778 |
| H8 |
2.1081 |
1.1096 |
2.1539 |
2.7688 |
2.1784 |
3.1231 |
2.4882 |
| 2.4968 |
3.0652 |
3.7578 |
3.1935 |
2.5462 |
3.0931 |
2.5562 |
2.5023 |
| H9 |
2.6151 |
2.1735 |
1.1048 |
2.1642 |
3.5058 |
3.7152 |
2.4406 |
2.4968 |
| 1.7737 |
2.4758 |
3.0910 |
2.5432 |
3.7759 |
4.3308 |
3.8808 |
| H10 |
2.7432 |
2.1664 |
1.1051 |
2.1756 |
2.7902 |
3.4173 |
3.1629 |
3.0652 |
1.7737 |
| 2.5387 |
2.5203 |
3.0946 |
2.5630 |
3.7737 |
3.2108 |
| H11 |
4.6454 |
3.5226 |
2.1821 |
1.1011 |
4.1462 |
5.6184 |
4.8073 |
3.7578 |
2.4758 |
2.5387 |
| 1.7766 |
1.7824 |
4.3198 |
5.1946 |
3.8825 |
| H12 |
4.2793 |
2.8760 |
2.1916 |
1.1003 |
2.8619 |
5.0637 |
4.8211 |
3.1935 |
3.0910 |
2.5203 |
1.7766 |
| 1.7835 |
3.0864 |
3.8922 |
2.3079 |
| H13 |
4.1381 |
2.8044 |
2.1816 |
1.1026 |
3.4777 |
5.2079 |
4.3351 |
2.5462 |
2.5432 |
3.0946 |
1.7824 |
1.7835 |
| 4.0914 |
4.3344 |
3.0819 |
| H14 |
2.8288 |
2.1723 |
2.7960 |
3.4708 |
1.1015 |
2.8388 |
3.8772 |
3.0931 |
3.7759 |
2.5630 |
4.3198 |
3.0864 |
4.0914 |
| 1.7760 |
1.7890 |
| H15 |
2.7329 |
2.1778 |
3.5206 |
4.1499 |
1.1001 |
2.7266 |
3.7732 |
2.5562 |
4.3308 |
3.7737 |
5.1946 |
3.8922 |
4.3344 |
1.7760 |
| 1.7840 |
| H16 |
3.4773 |
2.1791 |
2.8708 |
2.8549 |
1.0998 |
3.9099 |
4.3778 |
2.5023 |
3.8808 |
3.2108 |
3.8825 |
2.3079 |
3.0819 |
1.7890 |
1.7840 |
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Maximum atom distance is 5.6184Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
107.773 |
|
C1 |
C2 |
C5 |
111.906 |
|
C2 |
C1 |
O6 |
125.005 |
|
C2 |
C3 |
C4 |
113.157 |
|
C3 |
C2 |
C5 |
113.402 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
105.768 |
|
C2 |
C1 |
H7 |
114.950 |
|
C2 |
C3 |
H9 |
109.055 |
|
C2 |
C3 |
H10 |
108.493 |
|
C2 |
C5 |
H14 |
110.306 |
|
C2 |
C5 |
H15 |
110.832 |
|
C2 |
C5 |
H16 |
110.950 |
|
C3 |
C2 |
H8 |
107.290 |
|
C3 |
C4 |
H11 |
110.771 |
|
C3 |
C4 |
H12 |
111.576 |
|
C3 |
C4 |
H13 |
110.642 |
|
C4 |
C3 |
H9 |
109.145 |
|
C4 |
C3 |
H10 |
110.025 |
|
C5 |
C2 |
H8 |
110.310 |
|
O6 |
C1 |
H7 |
120.033 |
|
H9 |
C3 |
H10 |
106.763 |
|
H11 |
C4 |
H12 |
107.620 |
|
H11 |
C4 |
H13 |
107.967 |
|
H12 |
C4 |
H13 |
108.123 |
|
H14 |
C5 |
H15 |
107.553 |
|
H14 |
C5 |
H16 |
108.721 |
|
H15 |
C5 |
H16 |
108.378 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.