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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 (2-Propenoic acid, methyl ester)
1A C1
1910171554
InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3 INChIKey=BAPJBEWLBFYGME-UHFFFAOYSA-N
PBEPBE/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
3.0519 |
-0.8976 |
-0.0005 |
|
3.0582 |
0.8757 |
-0.0005 |
| H2 |
2.4195 |
0.5535 |
0.8984 |
|
2.4154 |
-0.5708 |
0.8984 |
| H3 |
2.4191 |
0.5543 |
-0.8979 |
|
2.4151 |
-0.5716 |
-0.8979 |
| C4 |
2.3038 |
-0.0856 |
-0.0000 |
|
2.3044 |
0.0691 |
-0.0000 |
| O5 |
1.0206 |
-0.7400 |
-0.0001 |
|
1.0259 |
0.7326 |
-0.0001 |
| O6 |
0.0651 |
1.3360 |
0.0000 |
|
0.0556 |
-1.3365 |
0.0000 |
| C7 |
-0.0449 |
0.1175 |
-0.0001 |
|
-0.0457 |
-0.1172 |
-0.0001 |
| H8 |
-1.2403 |
-1.7479 |
-0.0000 |
|
-1.2277 |
1.7568 |
-0.0000 |
| C9 |
-1.3183 |
-0.6504 |
0.0000 |
|
-1.3137 |
0.6599 |
0.0000 |
| H10 |
-3.4548 |
-0.5552 |
0.0003 |
|
-3.4507 |
0.5799 |
0.0003 |
| H11 |
-2.5210 |
1.0915 |
0.0002 |
|
-2.5287 |
-1.0734 |
0.0002 |
| C12 |
-2.5006 |
-0.0093 |
0.0002 |
|
-2.5005 |
0.0273 |
0.0002 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
C4 |
O5 |
O6 |
C7 |
H8 |
C9 |
H10 |
H11 |
C12 |
| H1 |
| 1.8203 |
1.8203 |
1.1041 |
2.0374 |
3.7296 |
3.2589 |
4.3756 |
4.3772 |
6.5157 |
5.9172 |
5.6231 |
| H2 |
1.8203 |
| 1.7963 |
1.1086 |
2.1064 |
2.6386 |
2.6590 |
4.4156 |
4.0284 |
6.0450 |
5.0502 |
5.0330 |
| H3 |
1.8203 |
1.7963 |
|
1.1086 |
2.1064 |
2.6379 |
2.6586 |
4.4156 |
4.0282 |
6.0449 |
5.0497 |
5.0327 |
| C4 |
1.1041 |
1.1086 |
1.1086 |
|
1.4404 |
2.6519 |
2.3574 |
3.9146 |
3.6659 |
5.7777 |
4.9663 |
4.8051 |
| O5 |
2.0374 |
2.1064 |
2.1064 |
1.4404 |
| 2.2853 |
1.3677 |
2.4754 |
2.3407 |
4.4792 |
3.9871 |
3.5962 |
| O6 |
3.7296 |
2.6386 |
2.6379 |
2.6519 |
2.2853 |
|
1.2235 |
3.3489 |
2.4208 |
3.9958 |
2.5976 |
2.8971 |
| C7 |
3.2589 |
2.6590 |
2.6586 |
2.3574 |
1.3677 |
1.2235 |
| 2.2156 |
1.4871 |
3.4756 |
2.6608 |
2.4590 |
| H8 |
4.3756 |
4.4156 |
4.4156 |
3.9146 |
2.4754 |
3.3489 |
2.2156 |
|
1.1003 |
2.5153 |
3.1148 |
2.1474 |
| C9 |
4.3772 |
4.0284 |
4.0282 |
3.6659 |
2.3407 |
2.4208 |
1.4871 |
1.1003 |
| 2.1386 |
2.1167 |
1.3449 |
| H10 |
6.5157 |
6.0450 |
6.0449 |
5.7777 |
4.4792 |
3.9958 |
3.4756 |
2.5153 |
2.1386 |
| 1.8930 |
1.0993 |
| H11 |
5.9172 |
5.0502 |
5.0497 |
4.9663 |
3.9871 |
2.5976 |
2.6608 |
3.1148 |
2.1167 |
1.8930 |
|
1.1010 |
| C12 |
5.6231 |
5.0330 |
5.0327 |
4.8051 |
3.5962 |
2.8971 |
2.4590 |
2.1474 |
1.3449 |
1.0993 |
1.1010 |
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Maximum atom distance is 6.5157Å
between atoms H1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O5 |
C7 |
114.152 |
|
O5 |
C7 |
O6 |
123.669 |
|
O5 |
C7 |
C9 |
110.082 |
|
O6 |
C7 |
C9 |
126.250 |
|
C7 |
C9 |
C12 |
120.440 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C4 |
H2 |
110.710 |
|
H1 |
C4 |
H3 |
110.712 |
|
H1 |
C4 |
O5 |
105.633 |
|
H2 |
C4 |
H3 |
108.231 |
|
H2 |
C4 |
O5 |
110.784 |
|
H3 |
C4 |
O5 |
110.785 |
|
C7 |
C9 |
H8 |
117.023 |
|
H8 |
C9 |
C12 |
122.537 |
|
C9 |
C12 |
H10 |
121.758 |
|
C9 |
C12 |
H11 |
119.527 |
|
H10 |
C12 |
H11 |
118.715 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.