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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
B3PW91/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-3.0257 |
-0.8942 |
-0.0022 |
|
-3.0319 |
0.8729 |
-0.0022 |
| H2 |
-2.4099 |
0.5406 |
-0.8880 |
|
-2.4061 |
-0.5576 |
-0.8880 |
| H3 |
-2.4117 |
0.5373 |
0.8900 |
|
-2.4078 |
-0.5542 |
0.8901 |
| C4 |
-2.2925 |
-0.0869 |
-0.0000 |
|
-2.2931 |
0.0708 |
-0.0000 |
| O5 |
-1.0146 |
-0.7252 |
0.0001 |
|
-1.0197 |
0.7180 |
0.0001 |
| O6 |
-0.0627 |
1.3237 |
-0.0000 |
|
-0.0534 |
-1.3241 |
0.0000 |
| C7 |
0.0416 |
0.1152 |
0.0000 |
|
0.0424 |
-0.1149 |
0.0000 |
| H8 |
1.2391 |
-1.7305 |
-0.0001 |
|
1.2269 |
1.7392 |
-0.0002 |
| C9 |
1.3130 |
-0.6467 |
-0.0000 |
|
1.3084 |
0.6559 |
-0.0001 |
| H10 |
3.4280 |
-0.5481 |
-0.0000 |
|
3.4240 |
0.5722 |
-0.0000 |
| H11 |
2.5177 |
1.0765 |
0.0001 |
|
2.5252 |
-1.0588 |
0.0001 |
| C12 |
2.4848 |
-0.0098 |
0.0000 |
|
2.4846 |
0.0273 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
C4 |
O5 |
O6 |
C7 |
H8 |
C9 |
H10 |
H11 |
C12 |
| H1 |
| 1.7952 |
1.7951 |
1.0905 |
2.0182 |
3.7011 |
3.2291 |
4.3460 |
4.3458 |
6.4630 |
5.8833 |
5.5810 |
| H2 |
1.7952 |
| 1.7780 |
1.0936 |
2.0828 |
2.6289 |
2.6419 |
4.3888 |
4.0073 |
6.0046 |
5.0356 |
5.0049 |
| H3 |
1.7951 |
1.7780 |
|
1.0937 |
2.0827 |
2.6321 |
2.6436 |
4.3890 |
4.0084 |
6.0060 |
5.0380 |
5.0066 |
| C4 |
1.0905 |
1.0936 |
1.0937 |
|
1.4285 |
2.6385 |
2.3429 |
3.8954 |
3.6487 |
5.7391 |
4.9490 |
4.7779 |
| O5 |
2.0182 |
2.0828 |
2.0827 |
1.4285 |
| 2.2592 |
1.3497 |
2.4678 |
2.3289 |
4.4461 |
3.9652 |
3.5717 |
| O6 |
3.7011 |
2.6289 |
2.6321 |
2.6385 |
2.2592 |
|
1.2130 |
3.3201 |
2.4031 |
3.9609 |
2.5923 |
2.8754 |
| C7 |
3.2291 |
2.6419 |
2.6436 |
2.3429 |
1.3497 |
1.2130 |
| 2.2002 |
1.4822 |
3.4507 |
2.6562 |
2.4464 |
| H8 |
4.3460 |
4.3888 |
4.3890 |
3.8954 |
2.4678 |
3.3201 |
2.2002 |
|
1.0864 |
2.4878 |
3.0845 |
2.1243 |
| C9 |
4.3458 |
4.0073 |
4.0084 |
3.6487 |
2.3289 |
2.4031 |
1.4822 |
1.0864 |
| 2.1173 |
2.1025 |
1.3336 |
| H10 |
6.4630 |
6.0046 |
6.0060 |
5.7391 |
4.4461 |
3.9609 |
3.4507 |
2.4878 |
2.1173 |
| 1.8623 |
1.0860 |
| H11 |
5.8833 |
5.0356 |
5.0380 |
4.9490 |
3.9652 |
2.5923 |
2.6562 |
3.0845 |
2.1025 |
1.8623 |
|
1.0868 |
| C12 |
5.5810 |
5.0049 |
5.0066 |
4.7779 |
3.5717 |
2.8754 |
2.4464 |
2.1243 |
1.3336 |
1.0860 |
1.0868 |
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Maximum atom distance is 6.4630Å
between atoms H1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O5 |
C7 |
114.954 |
|
O5 |
C7 |
O6 |
123.575 |
|
O5 |
C7 |
C9 |
110.562 |
|
O6 |
C7 |
C9 |
125.863 |
|
C7 |
C9 |
C12 |
120.545 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C4 |
H2 |
110.551 |
|
H1 |
C4 |
H3 |
110.543 |
|
H1 |
C4 |
O5 |
105.706 |
|
H2 |
C4 |
H3 |
108.758 |
|
H2 |
C4 |
O5 |
110.638 |
|
H3 |
C4 |
O5 |
110.634 |
|
C7 |
C9 |
H8 |
117.030 |
|
H8 |
C9 |
C12 |
122.425 |
|
C9 |
C12 |
H10 |
121.761 |
|
C9 |
C12 |
H11 |
120.263 |
|
H10 |
C12 |
H11 |
117.976 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.