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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 C5H6O (2-methylfuran)
1A' CS
1910171554
InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3 INChIKey=VQKFNUFAXTZWDK-UHFFFAOYSA-N
MP2=FULL/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
1.0844 |
-0.2495 |
0.0000 |
|
-0.4273 |
1.0274 |
0.0000 |
C2 |
0.0000 |
0.6506 |
0.0000 |
|
0.6415 |
0.1088 |
0.0000 |
C3 |
0.5029 |
-1.5253 |
0.0000 |
|
-1.5879 |
0.2407 |
0.0000 |
C4 |
-1.2050 |
-0.0355 |
0.0000 |
|
0.1666 |
-1.1939 |
0.0000 |
C5 |
-0.8774 |
-1.4516 |
0.0000 |
|
-1.2844 |
-1.1079 |
0.0000 |
C6 |
0.3480 |
2.1421 |
0.0000 |
|
2.0537 |
0.7013 |
0.0000 |
H7 |
1.2030 |
-2.3712 |
0.0000 |
|
-2.5390 |
0.7895 |
0.0000 |
H8 |
-2.2035 |
0.4129 |
0.0000 |
|
0.7756 |
-2.1034 |
0.0000 |
H9 |
-1.5760 |
-2.2943 |
0.0000 |
|
-1.9984 |
-1.9375 |
0.0000 |
H10 |
-0.5834 |
2.7332 |
0.0000 |
|
2.7923 |
-0.1181 |
0.0000 |
H11 |
0.9371 |
2.4166 |
0.8941 |
|
2.2258 |
1.3280 |
0.8941 |
H12 |
0.9371 |
2.4166 |
-0.8941 |
|
2.2258 |
1.3280 |
-0.8941 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
O1 |
|
1.4093 |
1.4021 |
2.2994 |
2.3009 |
2.5024 |
2.1250 |
3.3540 |
3.3554 |
3.4173 |
2.8159 |
2.8159 |
C2 |
1.4093 |
| 2.2333 |
1.3866 |
2.2780 |
1.5315 |
3.2525 |
2.2163 |
3.3401 |
2.1628 |
2.1900 |
2.1900 |
C3 |
1.4021 |
2.2333 |
| 2.2664 |
1.3823 |
3.6707 |
1.0980 |
3.3288 |
2.2165 |
4.3949 |
4.0653 |
4.0653 |
C4 |
2.2994 |
1.3866 |
2.2664 |
|
1.4536 |
2.6746 |
3.3547 |
1.0946 |
2.2891 |
2.8376 |
3.3765 |
3.3765 |
C5 |
2.3009 |
2.2780 |
1.3823 |
1.4536 |
| 3.7969 |
2.2746 |
2.2880 |
1.0945 |
4.1952 |
4.3652 |
4.3652 |
C6 |
2.5024 |
1.5315 |
3.6707 |
2.6746 |
3.7969 |
| 4.5936 |
3.0822 |
4.8356 |
1.1032 |
1.1054 |
1.1054 |
H7 |
2.1250 |
3.2525 |
1.0980 |
3.3547 |
2.2746 |
4.5936 |
| 4.3995 |
2.7800 |
5.4080 |
4.8778 |
4.8778 |
H8 |
3.3540 |
2.2163 |
3.3288 |
1.0946 |
2.2880 |
3.0822 |
4.3995 |
| 2.7790 |
2.8299 |
3.8311 |
3.8311 |
H9 |
3.3554 |
3.3401 |
2.2165 |
2.2891 |
1.0945 |
4.8356 |
2.7800 |
2.7790 |
| 5.1246 |
5.4136 |
5.4136 |
H10 |
3.4173 |
2.1628 |
4.3949 |
2.8376 |
4.1952 |
1.1032 |
5.4080 |
2.8299 |
5.1246 |
| 1.7921 |
1.7921 |
H11 |
2.8159 |
2.1900 |
4.0653 |
3.3765 |
4.3652 |
1.1054 |
4.8778 |
3.8311 |
5.4136 |
1.7921 |
| 1.7883 |
H12 |
2.8159 |
2.1900 |
4.0653 |
3.3765 |
4.3652 |
1.1054 |
4.8778 |
3.8311 |
5.4136 |
1.7921 |
1.7883 |
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Maximum atom distance is 5.4136Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C4 |
110.649 |
|
O1 |
C2 |
C6 |
116.561 |
O1 |
C3 |
C5 |
111.449 |
|
C2 |
O1 |
C3 |
105.191 |
C2 |
C4 |
C5 |
106.633 |
|
C3 |
C5 |
C6 |
74.226 |
C4 |
C2 |
C6 |
132.790 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C3 |
H7 |
115.883 |
|
C2 |
C4 |
H8 |
126.161 |
C2 |
C6 |
H10 |
109.270 |
|
C2 |
C6 |
H11 |
111.281 |
C2 |
C6 |
H12 |
111.281 |
|
C3 |
C5 |
H9 |
126.602 |
C4 |
C5 |
H9 |
127.320 |
|
C5 |
C3 |
H7 |
132.668 |
C5 |
C4 |
H8 |
127.206 |
|
H10 |
C6 |
H11 |
108.473 |
H10 |
C6 |
H12 |
108.473 |
|
H11 |
C6 |
H12 |
107.978 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.