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	hartrees
Energy at 0K	-305.707147
Energy at 298.15K	-305.713805
HF Energy	-304.755828
Nuclear repulsion energy	227.588795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3297	3133	2.35
2	A	3243	3081	2.14
3	A	3227	3066	14.78
4	A	3190	3031	2.43
5	A	3188	3030	20.27
6	A	3098	2944	28.13
7	A	1814	1724	163.76
8	A	1691	1607	16.69
9	A	1526	1450	7.15
10	A	1508	1433	7.53
11	A	1499	1424	17.55
12	A	1447	1375	78.13
13	A	1335	1269	129.09
14	A	1249	1186	292.37
15	A	1221	1160	58.31
16	A	1201	1141	1.26
17	A	1081	1027	2.04
18	A	1055	1003	13.70
19	A	1024	973	30.00
20	A	956	909	23.33
21	A	880	836	11.52
22	A	811	771	23.00
23	A	674	640	5.18
24	A	526	499	0.02
25	A	478	454	1.40
26	A	351	333	16.67
27	A	228	216	2.94
28	A	196	186	4.31
29	A	159	151	0.95
30	A	86	82	2.21

Atom	x (Å)	y (Å)	z (Å)
H1	-3.026	-0.880	-0.002
H2	-2.396	0.547	-0.887
H3	-2.398	0.544	0.889
C4	-2.288	-0.080	-0.000
O5	-1.014	-0.736	0.000
O6	-0.070	1.319	0.000
C7	0.037	0.113	0.000
H8	1.248	-1.732	0.000
C9	1.315	-0.650	0.000
H10	3.430	-0.534	-0.000
H11	2.503	1.086	-0.000
C12	2.486	0.000	-0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7933	1.7932	1.0880	2.0172	3.6844	3.2198	4.3578	4.3470	6.4651	5.8672	5.5819
H2	1.7933		1.7762	1.0915	2.0844	2.6067	2.6260	4.3885	3.9988	5.9912	5.0068	4.9920
H3	1.7932	1.7762		1.0915	2.0843	2.6098	2.6278	4.3888	4.0001	5.9930	5.0097	4.9941
C4	1.0880	1.0915	1.0915		1.4340	2.6231	2.3337	3.9034	3.6484	5.7365	4.9306	4.7755
O5	2.0172	2.0844	2.0843	1.4340		2.2619	1.3509	2.4711	2.3304	4.4483	3.9600	3.5767
O6	3.6844	2.6067	2.6098	2.6231	2.2619		1.2114	3.3238	2.4073	3.9600	2.5827	2.8762
C7	3.2198	2.6260	2.6278	2.3337	1.3509	1.2114		2.2066	1.4880	3.4538	2.6502	2.4516
H8	4.3578	4.3885	4.3888	3.9034	2.4711	3.3238	2.2066		1.0845	2.4897	3.0845	2.1297
C9	4.3470	3.9988	4.0001	3.6484	2.3304	2.4073	1.4880	1.0845		2.1181	2.1027	1.3396
H10	6.4651	5.9912	5.9930	5.7365	4.4483	3.9600	3.4538	2.4897	2.1181		1.8662	1.0843
H11	5.8672	5.0068	5.0097	4.9306	3.9600	2.5827	2.6502	3.0845	2.1027	1.8662		1.0854
C12	5.5819	4.9920	4.9941	4.7755	3.5767	2.8762	2.4516	2.1297	1.3396	1.0843	1.0854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.738	H1	C4	H3	110.730
H1	C4	O5	105.413	H2	C4	H3	108.910
H2	C4	O5	110.517	H3	C4	O5	110.511
C4	O5	C7	113.825	O5	C7	O6	123.864
O5	C7	C9	110.248	O6	C7	C9	125.888
C7	C9	H8	117.268	C7	C9	C12	120.141
H8	C9	C12	122.591	C9	C12	H10	121.460
C9	C12	H11	119.884	H10	C12	H11	118.656

All results from a given calculation for C₄H₆O₂ (2-Propenoic acid, methyl ester)

using model chemistry: MP2/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H6O2 (2-Propenoic acid, methyl ester)

using model chemistry: MP2/6-311G**

States and conformations

All results from a given calculation for C₄H₆O₂ (2-Propenoic acid, methyl ester)