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	hartrees
Energy at 0K	-306.188036
Energy at 298.15K	-306.194497
Nuclear repulsion energy	226.296743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3147	3.15
2	A	3119	3090	4.11
3	A	3098	3070	15.81
4	A	3079	3051	4.67
5	A	3053	3025	20.90
6	A	2980	2953	28.69
7	A	1739	1723	161.51
8	A	1644	1629	20.75
9	A	1447	1434	7.43
10	A	1427	1414	9.86
11	A	1415	1402	24.60
12	A	1380	1368	55.42
13	A	1282	1270	50.31
14	A	1170	1159	180.51
15	A	1153	1143	164.06
16	A	1129	1119	0.19
17	A	1042	1033	2.30
18	A	994	985	20.08
19	A	994	985	23.26
20	A	953	945	20.57
21	A	842	834	10.33
22	A	796	789	24.13
23	A	647	641	3.90
24	A	515	510	0.03
25	A	462	458	1.40
26	A	330	327	15.97
27	A	214	212	3.39
28	A	203	201	3.96
29	A	110	109	0.02
30	A	99	99	3.26

Atom	x (Å)	y (Å)	z (Å)
H1	3.043	-0.898	-0.001
H2	2.422	0.544	0.894
H3	2.421	0.545	-0.893
C4	2.307	-0.087	-0.000
O5	1.018	-0.736	-0.000
O6	0.064	1.333	0.000
C7	-0.046	0.120	0.000
H8	-1.239	-1.737	0.001
C9	-1.318	-0.648	0.000
H10	-3.443	-0.556	-0.000
H11	-2.527	1.080	-0.001
C12	-2.497	-0.012	-0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.8069	1.8069	1.0957	2.0316	3.7223	3.2523	4.3626	4.3683	6.4951	5.9106	5.6103
H2	1.8069		1.7870	1.0998	2.0993	2.6425	2.6585	4.4042	4.0256	6.0340	5.0574	5.0304
H3	1.8069	1.7870		1.0998	2.0993	2.6418	2.6581	4.4044	4.0254	6.0334	5.0563	5.0298
C4	1.0957	1.0998	1.0998		1.4430	2.6547	2.3616	3.9103	3.6680	5.7690	4.9723	4.8043
O5	2.0316	2.0993	2.0993	1.4430		2.2784	1.3651	2.4684	2.3376	4.4646	3.9825	3.5885
O6	3.7223	2.6425	2.6418	2.6547	2.2784		1.2183	3.3351	2.4154	3.9837	2.6029	2.8930
C7	3.2523	2.6585	2.6581	2.3616	1.3651	1.2183		2.2070	1.4860	3.4640	2.6601	2.4548
H8	4.3626	4.4042	4.4044	3.9103	2.4684	3.3351	2.2070		1.0923	2.5011	3.0978	2.1350
C9	4.3683	4.0256	4.0254	3.6680	2.3376	2.4154	1.4860	1.0923		2.1270	2.1085	1.3391
H10	6.4951	6.0340	6.0334	5.7690	4.4646	3.9837	3.4640	2.5011	2.1270		1.8756	1.0913
H11	5.9106	5.0574	5.0563	4.9723	3.9825	2.6029	2.6601	3.0978	2.1085	1.8756		1.0930
C12	5.6103	5.0304	5.0298	4.8043	3.5885	2.8930	2.4548	2.1350	1.3391	1.0913	1.0930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.770	H1	C4	H3	110.771
H1	C4	O5	105.494	H2	C4	H3	108.661
H2	C4	O5	110.568	H3	C4	O5	110.569
C4	O5	C7	114.461	O5	C7	O6	123.654
O5	C7	C9	110.077	O6	C7	C9	126.269
C7	C9	H8	116.915	C7	C9	C12	120.581
H8	C9	C12	122.504	C9	C12	H10	121.797
C9	C12	H11	119.868	H10	C12	H11	118.335

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	H	0.131
2	H	0.137
3	H	0.137
4	C	-0.176
5	O	-0.292
6	O	-0.320
7	C	0.349
8	H	0.123
9	C	-0.201
10	H	0.127
11	H	0.136
12	C	-0.151

	x	y	z	Total
	0.187	-1.439	-0.000	1.451
CHELPG
AIM
ESP

	x	y	z
x	11.754	-0.475	0.001
y	-0.475	7.303	-0.001
z	0.001	-0.001	4.536

<r²>	178.631
(<r²>)^1/2	13.365

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

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

States and conformations

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