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	hartrees
Energy at 0K	-300.747660
Energy at 298.15K	-300.754130
Nuclear repulsion energy	225.499275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3811	3112	2.14
2	A	3735	3050	8.62
3	A	3730	3045	0.16
4	A	3702	3023	2.52
5	A	3651	2981	39.08
6	A	3534	2885	3.30
7	A	2096	1711	62.66
8	A	2021	1650	29.72
9	A	1808	1476	6.74
10	A	1792	1463	2.58
11	A	1745	1425	6.41
12	A	1685	1376	44.91
13	A	1536	1254	78.56
14	A	1453	1186	191.00
15	A	1373	1121	4.89
16	A	1318	1076	4.54
17	A	1254	1024	33.11
18	A	1227	1002	7.69
19	A	1223	998	1.71
20	A	1183	966	11.16
21	A	959	783	2.87
22	A	881	719	21.79
23	A	715	584	12.23
24	A	539	440	3.69
25	A	501	409	0.37
26	A	355	290	11.04
27	A	220	180	1.21
28	A	187	153	2.69
29	A	152	125	1.59
30	A	89	73	1.31

Atom	x (Å)	y (Å)	z (Å)
H1	3.075	-0.850	0.000
H2	2.421	0.547	0.886
H3	2.421	0.547	-0.886
C4	2.300	-0.082	0.000
O5	1.036	-0.766	-0.000
O6	0.091	1.331	0.000
C7	-0.042	0.120	-0.000
H8	-1.280	-1.712	-0.000
C9	-1.356	-0.633	-0.000
H10	-3.453	-0.533	0.000
H11	-2.558	1.077	0.001
C12	-2.508	-0.006	0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7790	1.7790	1.0911	2.0401	3.6962	3.2640	4.4389	4.4359	6.5358	5.9535	5.6461
H2	1.7790		1.7726	1.0936	2.1041	2.6134	2.6521	4.4255	4.0547	6.0380	5.0850	5.0381
H3	1.7790	1.7726		1.0936	2.1041	2.6136	2.6520	4.4256	4.0549	6.0384	5.0854	5.0385
C4	1.0911	1.0936	1.0936		1.4366	2.6223	2.3502	3.9331	3.6967	5.7707	4.9942	4.8081
O5	2.0401	2.1041	2.1041	1.4366		2.3006	1.3955	2.5018	2.3959	4.4957	4.0395	3.6249
O6	3.6962	2.6134	2.6136	2.6223	2.3006		1.2185	3.3380	2.4390	4.0045	2.6612	2.9223
C7	3.2640	2.6521	2.6520	2.3502	1.3955	1.2185		2.2113	1.5142	3.4735	2.6923	2.4692
H8	4.4389	4.4255	4.4256	3.9331	2.5018	3.3380	2.2113		1.0827	2.4732	3.0686	2.1030
C9	4.4359	4.0547	4.0549	3.6967	2.3959	2.4390	1.5142	1.0827		2.0999	2.0900	1.3116
H10	6.5358	6.0380	6.0384	5.7707	4.4957	4.0045	3.4735	2.4732	2.0999		1.8420	1.0827
H11	5.9535	5.0850	5.0854	4.9942	4.0395	2.6612	2.6923	3.0686	2.0900	1.8420		1.0836
C12	5.6461	5.0381	5.0385	4.8081	3.6249	2.9223	2.4692	2.1030	1.3116	1.0827	1.0836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	109.030	H1	C4	H3	109.030
H1	C4	O5	106.829	H2	C4	H3	108.276
H2	C4	O5	111.806	H3	C4	O5	111.806
C4	O5	C7	112.151	O5	C7	O6	123.167
O5	C7	C9	110.790	O6	C7	C9	126.043
C7	C9	H8	115.757	C7	C9	C12	121.646
H8	C9	C12	122.597	C9	C12	H10	122.288
C9	C12	H11	121.223	H10	C12	H11	116.489

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

using model chemistry: HF/STO-3G

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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Number	Element	Mulliken
1	H	0.076
2	H	0.072
3	H	0.072
4	C	-0.063
5	O	-0.250
6	O	-0.264
7	C	0.308
8	H	0.080
9	C	-0.083
10	H	0.076
11	H	0.083
12	C	-0.107

	x	y	z	Total
	-0.228	-0.719	-0.000	0.754
CHELPG
AIM
ESP

	x	y	z
x	6.337	-0.423	-0.001
y	-0.423	3.980	0.001
z	-0.001	0.001	1.478

<r²>	179.017
(<r²>)^1/2	13.380

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

using model chemistry: HF/STO-3G

States and conformations

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