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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
B3LYP/LANL2DZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
3.0644 |
-0.9328 |
-0.0012 |
|
3.0582 |
0.9531 |
-0.0011 |
| H2 |
2.4854 |
0.5216 |
0.8924 |
|
2.4888 |
-0.5051 |
0.8924 |
| H3 |
2.4844 |
0.5228 |
-0.8922 |
|
2.4878 |
-0.5062 |
-0.8922 |
| C4 |
2.3603 |
-0.0997 |
-0.0002 |
|
2.3596 |
0.1154 |
-0.0002 |
| O5 |
1.0278 |
-0.7271 |
0.0001 |
|
1.0229 |
0.7339 |
0.0001 |
| O6 |
0.0492 |
1.3665 |
0.0002 |
|
0.0582 |
-1.3661 |
0.0001 |
| C7 |
-0.0639 |
0.1260 |
0.0002 |
|
-0.0630 |
-0.1264 |
0.0002 |
| H8 |
-1.2268 |
-1.7320 |
0.0005 |
|
-1.2382 |
1.7238 |
0.0005 |
| C9 |
-1.3289 |
-0.6507 |
0.0001 |
|
-1.3332 |
0.6419 |
0.0002 |
| H10 |
-3.4580 |
-0.5986 |
-0.0003 |
|
-3.4619 |
0.5757 |
-0.0003 |
| H11 |
-2.5935 |
1.0524 |
-0.0006 |
|
-2.5864 |
-1.0696 |
-0.0006 |
| C12 |
-2.5294 |
-0.0336 |
-0.0002 |
|
-2.5296 |
0.0168 |
-0.0002 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
C4 |
O5 |
O6 |
C7 |
H8 |
C9 |
H10 |
H11 |
C12 |
| H1 |
| 1.8025 |
1.8025 |
1.0908 |
2.0470 |
3.7919 |
3.3026 |
4.3650 |
4.4024 |
6.5310 |
5.9961 |
5.6657 |
| H2 |
1.8025 |
| 1.7846 |
1.0948 |
2.1166 |
2.7286 |
2.7297 |
4.4333 |
4.0889 |
6.1136 |
5.1840 |
5.1239 |
| H3 |
1.8025 |
1.7846 |
|
1.0947 |
2.1166 |
2.7274 |
2.7290 |
4.4333 |
4.0884 |
6.1127 |
5.1827 |
5.1229 |
| C4 |
1.0908 |
1.0948 |
1.0947 |
|
1.4728 |
2.7370 |
2.4347 |
3.9410 |
3.7301 |
5.8396 |
5.0860 |
4.8902 |
| O5 |
2.0470 |
2.1166 |
2.1166 |
1.4728 |
| 2.3110 |
1.3855 |
2.4684 |
2.3579 |
4.4876 |
4.0348 |
3.6242 |
| O6 |
3.7919 |
2.7286 |
2.7274 |
2.7370 |
2.3110 |
|
1.2456 |
3.3509 |
2.4430 |
4.0202 |
2.6612 |
2.9342 |
| C7 |
3.3026 |
2.7297 |
2.7290 |
2.4347 |
1.3855 |
1.2456 |
| 2.1919 |
1.4844 |
3.4706 |
2.6939 |
2.4707 |
| H8 |
4.3650 |
4.4333 |
4.4333 |
3.9410 |
2.4684 |
3.3509 |
2.1919 |
|
1.0861 |
2.5026 |
3.1017 |
2.1404 |
| C9 |
4.4024 |
4.0889 |
4.0884 |
3.7301 |
2.3579 |
2.4430 |
1.4844 |
1.0861 |
| 2.1297 |
2.1213 |
1.3499 |
| H10 |
6.5310 |
6.1136 |
6.1127 |
5.8396 |
4.4876 |
4.0202 |
3.4706 |
2.5026 |
2.1297 |
| 1.8637 |
1.0870 |
| H11 |
5.9961 |
5.1840 |
5.1827 |
5.0860 |
4.0348 |
2.6612 |
2.6939 |
3.1017 |
2.1213 |
1.8637 |
|
1.0879 |
| C12 |
5.6657 |
5.1239 |
5.1229 |
4.8902 |
3.6242 |
2.9342 |
2.4707 |
2.1404 |
1.3499 |
1.0870 |
1.0879 |
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Maximum atom distance is 6.5310Å
between atoms H1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O5 |
C7 |
116.780 |
|
O5 |
C7 |
O6 |
122.800 |
|
O5 |
C7 |
C9 |
110.442 |
|
O6 |
C7 |
C9 |
126.758 |
|
C7 |
C9 |
C12 |
121.245 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C4 |
H2 |
111.121 |
|
H1 |
C4 |
H3 |
111.124 |
|
H1 |
C4 |
O5 |
104.992 |
|
H2 |
C4 |
H3 |
109.190 |
|
H2 |
C4 |
O5 |
110.180 |
|
H3 |
C4 |
O5 |
110.182 |
|
C7 |
C9 |
H8 |
116.155 |
|
H8 |
C9 |
C12 |
122.600 |
|
C9 |
C12 |
H10 |
121.477 |
|
C9 |
C12 |
H11 |
120.578 |
|
H10 |
C12 |
H11 |
117.945 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.