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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
wB97X-D/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-3.0206 |
-0.8928 |
-0.0021 |
|
-3.0267 |
-0.8720 |
-0.0021 |
| H2 |
-2.4065 |
0.5349 |
-0.8856 |
|
-2.4028 |
0.5515 |
-0.8856 |
| H3 |
-2.4081 |
0.5319 |
0.8871 |
|
-2.4044 |
0.5485 |
0.8871 |
| C4 |
-2.2931 |
-0.0873 |
-0.0002 |
|
-2.2937 |
-0.0715 |
-0.0002 |
| O5 |
-1.0100 |
-0.7195 |
-0.0001 |
|
-1.0149 |
-0.7125 |
-0.0001 |
| O6 |
-0.0649 |
1.3133 |
0.0002 |
|
-0.0559 |
1.3138 |
0.0002 |
| C7 |
0.0442 |
0.1140 |
0.0003 |
|
0.0450 |
0.1137 |
0.0003 |
| H8 |
1.2465 |
-1.7199 |
-0.0001 |
|
1.2346 |
-1.7284 |
-0.0001 |
| C9 |
1.3163 |
-0.6417 |
0.0000 |
|
1.3119 |
-0.6507 |
0.0000 |
| H10 |
3.4140 |
-0.5461 |
-0.0003 |
|
3.4101 |
-0.5696 |
-0.0003 |
| H11 |
2.5071 |
1.0744 |
-0.0000 |
|
2.5144 |
1.0571 |
-0.0000 |
| C12 |
2.4770 |
-0.0073 |
-0.0001 |
|
2.4769 |
-0.0244 |
-0.0001 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
C4 |
O5 |
O6 |
C7 |
H8 |
C9 |
H10 |
H11 |
C12 |
| H1 |
| 1.7877 |
1.7877 |
1.0854 |
2.0181 |
3.6883 |
3.2260 |
4.3465 |
4.3443 |
6.4439 |
5.8673 |
5.5685 |
| H2 |
1.7877 |
| 1.7727 |
1.0881 |
2.0756 |
2.6218 |
2.6397 |
4.3832 |
4.0036 |
5.9859 |
5.0219 |
4.9927 |
| H3 |
1.7877 |
1.7727 |
|
1.0881 |
2.0755 |
2.6244 |
2.6410 |
4.3833 |
4.0045 |
5.9872 |
5.0240 |
4.9942 |
| C4 |
1.0854 |
1.0881 |
1.0881 |
|
1.4304 |
2.6319 |
2.3460 |
3.8979 |
3.6518 |
5.7255 |
4.9388 |
4.7708 |
| O5 |
2.0181 |
2.0756 |
2.0755 |
1.4304 |
| 2.2417 |
1.3439 |
2.4683 |
2.3276 |
4.4273 |
3.9481 |
3.5590 |
| O6 |
3.6883 |
2.6218 |
2.6244 |
2.6319 |
2.2417 |
|
1.2043 |
3.3046 |
2.3937 |
3.9447 |
2.5831 |
2.8645 |
| C7 |
3.2260 |
2.6397 |
2.6410 |
2.3460 |
1.3439 |
1.2043 |
| 2.1929 |
1.4797 |
3.4338 |
2.6435 |
2.4358 |
| H8 |
4.3465 |
4.3832 |
4.3833 |
3.8979 |
2.4683 |
3.3046 |
2.1929 |
|
1.0805 |
2.4649 |
3.0655 |
2.1088 |
| C9 |
4.3443 |
4.0036 |
4.0045 |
3.6518 |
2.3276 |
2.3937 |
1.4797 |
1.0805 |
| 2.0998 |
2.0887 |
1.3227 |
| H10 |
6.4439 |
5.9859 |
5.9872 |
5.7255 |
4.4273 |
3.9447 |
3.4338 |
2.4649 |
2.0998 |
| 1.8570 |
1.0808 |
| H11 |
5.8673 |
5.0219 |
5.0240 |
4.9388 |
3.9481 |
2.5831 |
2.6435 |
3.0655 |
2.0887 |
1.8570 |
|
1.0821 |
| C12 |
5.5685 |
4.9927 |
4.9942 |
4.7708 |
3.5590 |
2.8645 |
2.4358 |
2.1088 |
1.3227 |
1.0808 |
1.0821 |
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Maximum atom distance is 6.4439Å
between atoms H1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O5 |
C7 |
115.441 |
|
O5 |
C7 |
O6 |
123.132 |
|
O5 |
C7 |
C9 |
110.956 |
|
O6 |
C7 |
C9 |
125.911 |
|
C7 |
C9 |
C12 |
120.629 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C4 |
H2 |
110.674 |
|
H1 |
C4 |
H3 |
110.666 |
|
H1 |
C4 |
O5 |
105.862 |
|
H2 |
C4 |
H3 |
109.095 |
|
H2 |
C4 |
O5 |
110.261 |
|
H3 |
C4 |
O5 |
110.256 |
|
C7 |
C9 |
H8 |
117.004 |
|
H8 |
C9 |
C12 |
122.367 |
|
C9 |
C12 |
H10 |
121.438 |
|
C9 |
C12 |
H11 |
120.251 |
|
H10 |
C12 |
H11 |
118.311 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.