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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 C4H6O2 (Crotonic Acid)
1A' CS
1910171554
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+ INChIKey=LDHQCZJRKDOVOX-NSCUHMNNSA-N
PBE1PBE/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1183 |
-0.3772 |
0.0000 |
|
1.1735 |
-0.1255 |
0.0000 |
| C2 |
0.0000 |
0.6396 |
0.0000 |
|
-0.2677 |
-0.5809 |
0.0000 |
| C3 |
1.2987 |
0.3135 |
0.0000 |
|
-1.3106 |
0.2589 |
0.0000 |
| C4 |
2.4398 |
1.3134 |
0.0000 |
|
-2.7656 |
-0.1717 |
0.0000 |
| O5 |
-0.6174 |
-1.7011 |
0.0000 |
|
1.2727 |
1.2865 |
0.0000 |
| O6 |
-2.3456 |
-0.1379 |
0.0000 |
|
2.1880 |
-0.8565 |
0.0000 |
| H7 |
-0.3264 |
1.6860 |
0.0000 |
|
-0.4093 |
-1.6679 |
0.0000 |
| H8 |
1.5777 |
-0.7495 |
0.0000 |
|
-1.1191 |
1.3410 |
0.0000 |
| H9 |
2.0626 |
2.3434 |
0.0000 |
|
-2.8540 |
-1.2650 |
0.0000 |
| H10 |
3.0758 |
1.1694 |
0.8867 |
|
-3.2829 |
0.2252 |
0.8867 |
| H11 |
3.0758 |
1.1694 |
-0.8867 |
|
-3.2829 |
0.2252 |
-0.8867 |
| H12 |
-1.4826 |
-2.2435 |
0.0000 |
|
2.2855 |
1.4170 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5114 |
2.5137 |
3.9393 |
1.4155 |
1.2505 |
2.2100 |
2.7215 |
4.1856 |
4.5572 |
4.5572 |
1.9015 |
| C2 |
1.5114 |
|
1.3390 |
2.5311 |
2.4208 |
2.4711 |
1.0961 |
2.1021 |
2.6753 |
3.2446 |
3.2446 |
3.2420 |
| C3 |
2.5137 |
1.3390 |
|
1.5173 |
2.7802 |
3.6721 |
2.1271 |
1.0990 |
2.1689 |
2.1626 |
2.1626 |
3.7780 |
| C4 |
3.9393 |
2.5311 |
1.5173 |
| 4.2934 |
5.0007 |
2.7912 |
2.2358 |
1.0969 |
1.1007 |
1.1007 |
5.2950 |
| O5 |
1.4155 |
2.4208 |
2.7802 |
4.2934 |
| 2.3304 |
3.3996 |
2.3924 |
4.8518 |
4.7608 |
4.7608 |
1.0212 |
| O6 |
1.2505 |
2.4711 |
3.6721 |
5.0007 |
2.3304 |
| 2.7210 |
3.9707 |
5.0585 |
5.6468 |
5.6468 |
2.2756 |
| H7 |
2.2100 |
1.0961 |
2.1271 |
2.7912 |
3.3996 |
2.7210 |
| 3.0915 |
2.4777 |
3.5535 |
3.5535 |
4.0961 |
| H8 |
2.7215 |
2.1021 |
1.0990 |
2.2358 |
2.3924 |
3.9707 |
3.0915 |
| 3.1307 |
2.5909 |
2.5909 |
3.4055 |
| H9 |
4.1856 |
2.6753 |
2.1689 |
1.0969 |
4.8518 |
5.0585 |
2.4777 |
3.1307 |
| 1.7863 |
1.7863 |
5.7972 |
| H10 |
4.5572 |
3.2446 |
2.1626 |
1.1007 |
4.7608 |
5.6468 |
3.5535 |
2.5909 |
1.7863 |
| 1.7734 |
5.7631 |
| H11 |
4.5572 |
3.2446 |
2.1626 |
1.1007 |
4.7608 |
5.6468 |
3.5535 |
2.5909 |
1.7863 |
1.7734 |
| 5.7631 |
| H12 |
1.9015 |
3.2420 |
3.7780 |
5.2950 |
1.0212 |
2.2756 |
4.0961 |
3.4055 |
5.7972 |
5.7631 |
5.7631 |
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Maximum atom distance is 5.7972Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.622 |
|
C2 |
C1 |
O5 |
111.555 |
|
C2 |
C1 |
O6 |
126.689 |
|
C2 |
C3 |
C4 |
124.674 |
|
O5 |
C1 |
O6 |
121.756 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.957 |
|
C1 |
O5 |
H12 |
101.358 |
|
C2 |
C3 |
H8 |
118.806 |
|
C3 |
C2 |
H7 |
121.421 |
|
C3 |
C4 |
H9 |
111.111 |
|
C3 |
C4 |
H10 |
110.386 |
|
C3 |
C4 |
H11 |
110.386 |
|
C4 |
C3 |
H8 |
116.521 |
|
H9 |
C4 |
H10 |
108.758 |
|
H9 |
C4 |
H11 |
108.758 |
|
H10 |
C4 |
H11 |
107.342 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.