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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
MP2/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3807 |
-0.6887 |
0.2266 |
|
1.3746 |
-0.7006 |
0.2277 |
| C2 |
-0.0819 |
0.0736 |
0.4145 |
|
0.0853 |
0.0784 |
0.4129 |
| C3 |
1.0439 |
-0.6964 |
-0.2937 |
|
-1.0532 |
-0.6890 |
-0.2776 |
| C4 |
2.4382 |
-0.1411 |
-0.0040 |
|
-2.4395 |
-0.1145 |
0.0130 |
| C5 |
-0.2168 |
1.5195 |
-0.0458 |
|
0.2329 |
1.5163 |
-0.0683 |
| O6 |
-2.3865 |
-0.2390 |
-0.2729 |
|
2.3820 |
-0.2688 |
-0.2843 |
| H7 |
-1.3361 |
-1.7548 |
0.5502 |
|
1.3204 |
-1.7615 |
0.5662 |
| H8 |
0.1304 |
0.0459 |
1.4957 |
|
-0.1205 |
0.0680 |
1.4957 |
| H9 |
1.0054 |
-1.7495 |
0.0120 |
|
-1.0242 |
-1.7381 |
0.0424 |
| H10 |
0.8545 |
-0.6762 |
-1.3741 |
|
-0.8705 |
-0.6858 |
-1.3593 |
| H11 |
3.2047 |
-0.7592 |
-0.4787 |
|
-3.2157 |
-0.7307 |
-0.4483 |
| H12 |
2.5543 |
0.8770 |
-0.3817 |
|
-2.5470 |
0.8994 |
-0.3781 |
| H13 |
2.6357 |
-0.1280 |
1.0720 |
|
-2.6301 |
-0.0844 |
1.0899 |
| H14 |
-0.3895 |
1.5617 |
-1.1244 |
|
0.3993 |
1.5417 |
-1.1483 |
| H15 |
-1.0667 |
2.0015 |
0.4413 |
|
1.0911 |
1.9956 |
0.4069 |
| H16 |
0.6831 |
2.0931 |
0.1856 |
|
-0.6592 |
2.1028 |
0.1607 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5177 |
2.4798 |
3.8648 |
2.5110 |
1.2097 |
1.1150 |
2.1057 |
2.6201 |
2.7493 |
4.6399 |
4.2785 |
4.1425 |
2.8057 |
2.7170 |
3.4641 |
| C2 |
1.5177 |
|
1.5369 |
2.5636 |
1.5234 |
2.4252 |
2.2214 |
1.1022 |
2.1606 |
2.1537 |
3.5062 |
2.8686 |
2.8033 |
2.1627 |
2.1649 |
2.1717 |
| C3 |
2.4798 |
1.5369 |
|
1.5285 |
2.5615 |
3.4608 |
2.7380 |
2.1419 |
1.0973 |
1.0970 |
2.1696 |
2.1828 |
2.1730 |
2.8007 |
3.5033 |
2.8534 |
| C4 |
3.8648 |
2.5636 |
1.5285 |
| 3.1318 |
4.8332 |
4.1420 |
2.7586 |
2.1541 |
2.1614 |
1.0932 |
1.0921 |
1.0940 |
3.4858 |
4.1319 |
2.8475 |
| C5 |
2.5110 |
1.5234 |
2.5615 |
3.1318 |
| 2.8021 |
3.5113 |
2.1607 |
3.4905 |
2.7809 |
4.1336 |
2.8643 |
3.4786 |
1.0931 |
1.0918 |
1.0919 |
| O6 |
1.2097 |
2.4252 |
3.4608 |
4.8332 |
2.8021 |
| 2.0195 |
3.0894 |
3.7240 |
3.4508 |
5.6191 |
5.0664 |
5.2003 |
2.8205 |
2.6967 |
3.8822 |
| H7 |
1.1150 |
2.2214 |
2.7380 |
4.1420 |
3.5113 |
2.0195 |
| 2.5075 |
2.4025 |
3.1088 |
4.7611 |
4.7884 |
4.3236 |
3.8340 |
3.7675 |
4.3608 |
| H8 |
2.1057 |
1.1022 |
2.1419 |
2.7586 |
2.1607 |
3.0894 |
2.5075 |
| 2.4882 |
3.0466 |
3.7414 |
3.1766 |
2.5468 |
3.0713 |
2.5237 |
2.4926 |
| H9 |
2.6201 |
2.1606 |
1.0973 |
2.1541 |
3.4905 |
3.7240 |
2.4025 |
2.4882 |
| 1.7595 |
2.4613 |
3.0745 |
2.5320 |
3.7685 |
4.3067 |
3.8601 |
| H10 |
2.7493 |
2.1537 |
1.0970 |
2.1614 |
2.7809 |
3.4508 |
3.1088 |
3.0466 |
1.7595 |
| 2.5164 |
2.5072 |
3.0751 |
2.5726 |
3.7626 |
3.1830 |
| H11 |
4.6399 |
3.5062 |
2.1696 |
1.0932 |
4.1336 |
5.6191 |
4.7611 |
3.7414 |
2.4613 |
2.5164 |
| 1.7634 |
1.7683 |
4.3269 |
5.1684 |
3.8647 |
| H12 |
4.2785 |
2.8686 |
2.1828 |
1.0921 |
2.8643 |
5.0664 |
4.7884 |
3.1766 |
3.0745 |
2.5072 |
1.7634 |
| 1.7691 |
3.1123 |
3.8798 |
2.3027 |
| H13 |
4.1425 |
2.8033 |
2.1730 |
1.0940 |
3.4786 |
5.2003 |
4.3236 |
2.5468 |
2.5320 |
3.0751 |
1.7683 |
1.7691 |
| 4.1026 |
4.3174 |
3.0874 |
| H14 |
2.8057 |
2.1627 |
2.8007 |
3.4858 |
1.0931 |
2.8205 |
3.8340 |
3.0713 |
3.7685 |
2.5726 |
4.3269 |
3.1123 |
4.1026 |
| 1.7616 |
1.7745 |
| H15 |
2.7170 |
2.1649 |
3.5033 |
4.1319 |
1.0918 |
2.6967 |
3.7675 |
2.5237 |
4.3067 |
3.7626 |
5.1684 |
3.8798 |
4.3174 |
1.7616 |
| 1.7707 |
| H16 |
3.4641 |
2.1717 |
2.8534 |
2.8475 |
1.0919 |
3.8822 |
4.3608 |
2.4926 |
3.8601 |
3.1830 |
3.8647 |
2.3027 |
3.0874 |
1.7745 |
1.7707 |
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Maximum atom distance is 5.6191Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.551 |
|
C1 |
C2 |
C5 |
111.322 |
|
C2 |
C1 |
O6 |
125.162 |
|
C2 |
C3 |
C4 |
113.504 |
|
C3 |
C2 |
C5 |
113.650 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
105.881 |
|
C2 |
C1 |
H7 |
114.212 |
|
C2 |
C3 |
H9 |
109.077 |
|
C2 |
C3 |
H10 |
108.552 |
|
C2 |
C5 |
H14 |
110.414 |
|
C2 |
C5 |
H15 |
110.674 |
|
C2 |
C5 |
H16 |
111.199 |
|
C3 |
C2 |
H8 |
107.358 |
|
C3 |
C4 |
H11 |
110.603 |
|
C3 |
C4 |
H12 |
111.719 |
|
C3 |
C4 |
H13 |
110.825 |
|
C4 |
C3 |
H9 |
109.138 |
|
C4 |
C3 |
H10 |
109.722 |
|
C5 |
C2 |
H8 |
109.715 |
|
O6 |
C1 |
H7 |
120.568 |
|
H9 |
C3 |
H10 |
106.617 |
|
H11 |
C4 |
H12 |
107.601 |
|
H11 |
C4 |
H13 |
107.895 |
|
H12 |
C4 |
H13 |
108.047 |
|
H14 |
C5 |
H15 |
107.470 |
|
H14 |
C5 |
H16 |
108.606 |
|
H15 |
C5 |
H16 |
108.364 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.