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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
B2PLYP/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
3.0533 |
-0.7392 |
0.0969 |
|
3.0585 |
-0.7174 |
0.0969 |
| H2 |
1.9128 |
-0.4416 |
1.4278 |
|
1.9159 |
-0.4279 |
1.4278 |
| H3 |
2.3856 |
0.8913 |
0.3416 |
|
2.3792 |
0.9083 |
0.3416 |
| C4 |
2.1720 |
-0.1738 |
0.4007 |
|
2.1731 |
-0.1583 |
0.4007 |
| O5 |
1.0975 |
-0.5268 |
-0.4830 |
|
1.1012 |
-0.5190 |
-0.4830 |
| O6 |
-0.0583 |
1.3667 |
-0.1139 |
|
-0.0680 |
1.3662 |
-0.1139 |
| C7 |
-0.0465 |
0.1410 |
-0.2046 |
|
-0.0475 |
0.1406 |
-0.2046 |
| H8 |
-1.1081 |
-1.6968 |
-0.1232 |
|
-1.0960 |
-1.7047 |
-0.1232 |
| C9 |
-1.1968 |
-0.6573 |
-0.0386 |
|
-1.1920 |
-0.6659 |
-0.0387 |
| H10 |
-3.2316 |
-0.7435 |
0.3673 |
|
-3.2262 |
-0.7665 |
0.3673 |
| H11 |
-2.5042 |
0.9115 |
0.3158 |
|
-2.5106 |
0.8936 |
0.3158 |
| C12 |
-2.3990 |
-0.1266 |
0.2341 |
|
-2.3980 |
-0.1437 |
0.2341 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
C4 |
O5 |
O6 |
C7 |
H8 |
C9 |
H10 |
H11 |
C12 |
| H1 |
| 1.7778 |
1.7788 |
1.0903 |
2.0510 |
3.7631 |
3.2364 |
4.2759 |
4.2530 |
6.2907 |
5.8016 |
5.4884 |
| H2 |
1.7778 |
| 1.7832 |
1.0926 |
2.0793 |
3.0874 |
2.6159 |
3.6204 |
3.4448 |
5.2613 |
4.7516 |
4.4851 |
| H3 |
1.7788 |
1.7832 |
|
1.0879 |
2.0857 |
2.5310 |
2.6031 |
4.3727 |
3.9212 |
5.8503 |
4.8899 |
4.8928 |
| C4 |
1.0903 |
1.0926 |
1.0879 |
|
1.4353 |
2.7590 |
2.3210 |
3.6542 |
3.4315 |
5.4336 |
4.8012 |
4.5743 |
| O5 |
2.0510 |
2.0793 |
2.0857 |
1.4353 |
| 2.2488 |
1.3536 |
2.5226 |
2.3406 |
4.4171 |
3.9597 |
3.5917 |
| O6 |
3.7631 |
3.0874 |
2.5310 |
2.7590 |
2.2488 |
|
1.2291 |
3.2384 |
2.3235 |
3.8411 |
2.5248 |
2.7982 |
| C7 |
3.2364 |
2.6159 |
2.6031 |
2.3210 |
1.3536 |
1.2291 |
| 2.1240 |
1.4099 |
3.3547 |
2.6277 |
2.4080 |
| H8 |
4.2759 |
3.6204 |
4.3727 |
3.6542 |
2.5226 |
3.2384 |
2.1240 |
|
1.0467 |
2.3787 |
2.9909 |
2.0639 |
| C9 |
4.2530 |
3.4448 |
3.9212 |
3.4315 |
2.3406 |
2.3235 |
1.4099 |
1.0467 |
| 2.0767 |
2.0728 |
1.3422 |
| H10 |
6.2907 |
5.2613 |
5.8503 |
5.4336 |
4.4171 |
3.8411 |
3.3547 |
2.3787 |
2.0767 |
| 1.8086 |
1.0447 |
| H11 |
5.8016 |
4.7516 |
4.8899 |
4.8012 |
3.9597 |
2.5248 |
2.6277 |
2.9909 |
2.0728 |
1.8086 |
|
1.0466 |
| C12 |
5.4884 |
4.4851 |
4.8928 |
4.5743 |
3.5917 |
2.7982 |
2.4080 |
2.0639 |
1.3422 |
1.0447 |
1.0466 |
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Maximum atom distance is 6.2907Å
between atoms H1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O5 |
C7 |
112.625 |
|
O5 |
C7 |
O6 |
121.013 |
|
O5 |
C7 |
C9 |
115.747 |
|
O6 |
C7 |
C9 |
123.239 |
|
C7 |
C9 |
C12 |
122.058 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C4 |
H2 |
109.063 |
|
H1 |
C4 |
H3 |
109.499 |
|
H1 |
C4 |
O5 |
107.821 |
|
H2 |
C4 |
H3 |
109.726 |
|
H2 |
C4 |
O5 |
109.938 |
|
H3 |
C4 |
O5 |
110.754 |
|
C7 |
C9 |
H8 |
118.928 |
|
H8 |
C9 |
C12 |
119.012 |
|
C9 |
C12 |
H10 |
120.410 |
|
C9 |
C12 |
H11 |
119.876 |
|
H10 |
C12 |
H11 |
119.715 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.