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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/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
3.0337 |
-0.8960 |
-0.0004 |
|
3.0273 |
0.9176 |
-0.0004 |
| H2 |
2.4223 |
0.5378 |
0.8881 |
|
2.4261 |
-0.5206 |
0.8880 |
| H3 |
2.4219 |
0.5384 |
-0.8878 |
|
2.4256 |
-0.5211 |
-0.8878 |
| C4 |
2.3027 |
-0.0878 |
-0.0000 |
|
2.3020 |
0.1042 |
-0.0000 |
| O5 |
1.0166 |
-0.7262 |
0.0001 |
|
1.0114 |
0.7334 |
0.0001 |
| O6 |
0.0606 |
1.3268 |
-0.0000 |
|
0.0700 |
-1.3264 |
-0.0001 |
| C7 |
-0.0439 |
0.1166 |
-0.0000 |
|
-0.0431 |
-0.1169 |
-0.0000 |
| H8 |
-1.2412 |
-1.7296 |
-0.0002 |
|
-1.2535 |
1.7207 |
-0.0001 |
| C9 |
-1.3176 |
-0.6468 |
-0.0001 |
|
-1.3222 |
0.6374 |
-0.0000 |
| H10 |
-3.4320 |
-0.5514 |
0.0000 |
|
-3.4359 |
0.5269 |
0.0000 |
| H11 |
-2.5241 |
1.0735 |
0.0002 |
|
-2.5164 |
-1.0915 |
0.0002 |
| C12 |
-2.4908 |
-0.0117 |
0.0001 |
|
-2.4908 |
-0.0060 |
0.0001 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
C4 |
O5 |
O6 |
C7 |
H8 |
C9 |
H10 |
H11 |
C12 |
| H1 |
| 1.7942 |
1.7942 |
1.0898 |
2.0243 |
3.7122 |
3.2399 |
4.3555 |
4.3585 |
6.4749 |
5.8965 |
5.5948 |
| H2 |
1.7942 |
| 1.7758 |
1.0929 |
2.0886 |
2.6437 |
2.6549 |
4.3990 |
4.0223 |
6.0206 |
5.0540 |
5.0228 |
| H3 |
1.7942 |
1.7758 |
|
1.0929 |
2.0886 |
2.6430 |
2.6544 |
4.3988 |
4.0220 |
6.0203 |
5.0535 |
5.0224 |
| C4 |
1.0898 |
1.0929 |
1.0929 |
|
1.4358 |
2.6511 |
2.3555 |
3.9057 |
3.6632 |
5.7534 |
4.9646 |
4.7940 |
| O5 |
2.0243 |
2.0886 |
2.0886 |
1.4358 |
| 2.2647 |
1.3546 |
2.4707 |
2.3356 |
4.4520 |
3.9719 |
3.5794 |
| O6 |
3.7122 |
2.6437 |
2.6430 |
2.6511 |
2.2647 |
|
1.2147 |
3.3221 |
2.4072 |
3.9656 |
2.5971 |
2.8812 |
| C7 |
3.2399 |
2.6549 |
2.6544 |
2.3555 |
1.3546 |
1.2147 |
| 2.2004 |
1.4850 |
3.4533 |
2.6584 |
2.4502 |
| H8 |
4.3555 |
4.3990 |
4.3988 |
3.9057 |
2.4707 |
3.3221 |
2.2004 |
|
1.0855 |
2.4875 |
3.0827 |
2.1242 |
| C9 |
4.3585 |
4.0223 |
4.0220 |
3.6632 |
2.3356 |
2.4072 |
1.4850 |
1.0855 |
| 2.1165 |
2.1012 |
1.3340 |
| H10 |
6.4749 |
6.0206 |
6.0203 |
5.7534 |
4.4520 |
3.9656 |
3.4533 |
2.4875 |
2.1165 |
| 1.8613 |
1.0850 |
| H11 |
5.8965 |
5.0540 |
5.0535 |
4.9646 |
3.9719 |
2.5971 |
2.6584 |
3.0827 |
2.1012 |
1.8613 |
|
1.0858 |
| C12 |
5.5948 |
5.0228 |
5.0224 |
4.7940 |
3.5794 |
2.8812 |
2.4502 |
2.1242 |
1.3340 |
1.0850 |
1.0858 |
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Maximum atom distance is 6.4749Å
between atoms H1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O5 |
C7 |
115.129 |
|
O5 |
C7 |
O6 |
123.540 |
|
O5 |
C7 |
C9 |
110.590 |
|
O6 |
C7 |
C9 |
125.871 |
|
C7 |
C9 |
C12 |
120.636 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C4 |
H2 |
110.574 |
|
H1 |
C4 |
H3 |
110.576 |
|
H1 |
C4 |
O5 |
105.735 |
|
H2 |
C4 |
H3 |
108.668 |
|
H2 |
C4 |
O5 |
110.641 |
|
H3 |
C4 |
O5 |
110.640 |
|
C7 |
C9 |
H8 |
116.900 |
|
H8 |
C9 |
C12 |
122.464 |
|
C9 |
C12 |
H10 |
121.747 |
|
C9 |
C12 |
H11 |
120.189 |
|
H10 |
C12 |
H11 |
118.064 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.