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	hartrees
Energy at 0K	-305.775021
Energy at 298.15K	-305.781696
HF Energy	-304.746185
Nuclear repulsion energy	227.730566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3301	3127	2.69
2	A	3245	3073	2.32
3	A	3238	3067	14.32
4	A	3200	3031	19.31
5	A	3196	3027	2.74
6	A	3108	2943	27.19
7	A	1816	1720	165.66
8	A	1701	1611	17.92
9	A	1543	1461	9.35
10	A	1529	1448	9.38
11	A	1512	1432	20.23
12	A	1460	1382	83.17
13	A	1347	1276	110.58
14	A	1259	1192	298.52
15	A	1230	1165	59.66
16	A	1207	1143	0.65
17	A	1097	1039	2.90
18	A	1056	1000	15.06
19	A	1021	967	34.54
20	A	957	906	28.64
21	A	886	839	12.69
22	A	818	775	25.41
23	A	678	642	4.87
24	A	530	502	0.09
25	A	481	455	1.32
26	A	353	334	16.88
27	A	229	217	3.40
28	A	198	188	4.71
29	A	162	154	0.94
30	A	88	84	2.52

Atom	x (Å)	y (Å)	z (Å)
H1	-3.022	-0.882	-0.002
H2	-2.397	0.545	-0.887
H3	-2.398	0.542	0.888
C4	-2.289	-0.080	-0.000
O5	-1.013	-0.733	0.000
O6	-0.068	1.319	0.000
C7	0.038	0.113	0.000
H8	1.247	-1.732	0.001
C9	1.313	-0.649	0.000
H10	3.428	-0.536	-0.000
H11	2.509	1.083	-0.001
C12	2.485	-0.001	-0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7913	1.7912	1.0864	2.0150	3.6842	3.2176	4.3532	4.3420	6.4593	5.8697	5.5770
H2	1.7913		1.7743	1.0898	2.0819	2.6094	2.6265	4.3868	3.9968	5.9894	5.0136	4.9910
H3	1.7912	1.7743		1.0898	2.0818	2.6119	2.6280	4.3870	3.9978	5.9909	5.0160	4.9927
C4	1.0864	1.0898	1.0898		1.4335	2.6252	2.3346	3.9026	3.6469	5.7347	4.9367	4.7743
O5	2.0150	2.0819	2.0818	1.4335		2.2597	1.3489	2.4705	2.3277	4.4448	3.9624	3.5733
O6	3.6842	2.6094	2.6119	2.6252	2.2597		1.2112	3.3222	2.4046	3.9572	2.5874	2.8740
C7	3.2176	2.6265	2.6280	2.3346	1.3489	1.2112		2.2054	1.4858	3.4514	2.6547	2.4497
H8	4.3532	4.3868	4.3870	3.9026	2.4705	3.3222	2.2054		1.0846	2.4870	3.0845	2.1274
C9	4.3420	3.9968	3.9978	3.6469	2.3277	2.4046	1.4858	1.0846		2.1173	2.1046	1.3385
H10	6.4593	5.9894	5.9909	5.7347	4.4448	3.9572	3.4514	2.4870	2.1173		1.8614	1.0838
H11	5.8697	5.0136	5.0160	4.9367	3.9624	2.5874	2.6547	3.0845	2.1046	1.8614		1.0847
C12	5.5770	4.9910	4.9927	4.7743	3.5733	2.8740	2.4497	2.1274	1.3385	1.0838	1.0847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.796	H1	C4	H3	110.789
H1	C4	O5	105.360	H2	C4	H3	108.978
H2	C4	O5	110.450	H3	C4	O5	110.441
C4	O5	C7	114.050	O5	C7	O6	123.846
O5	C7	C9	110.311	O6	C7	C9	125.843
C7	C9	H8	117.338	C7	C9	C12	120.216
H8	C9	C12	122.446	C9	C12	H10	121.519
C9	C12	H11	120.210	H10	C12	H11	118.271

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

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

States and conformations

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