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	hartrees
Energy at 0K	-304.781149
Energy at 298.15K	-304.787672
Nuclear repulsion energy	225.250049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	3147	3.72
2	A	3232	3119	0.60
3	A	3183	3071	13.22
4	A	3168	3057	3.02
5	A	3134	3024	22.23
6	A	3070	2962	21.05
7	A	1749	1688	90.44
8	A	1698	1639	30.54
9	A	1563	1508	10.07
10	A	1544	1490	8.88
11	A	1494	1442	28.04
12	A	1478	1426	33.19
13	A	1354	1307	27.32
14	A	1200	1158	401.11
15	A	1187	1145	16.24
16	A	1161	1121	0.04
17	A	1111	1072	3.81
18	A	1052	1015	26.59
19	A	1030	994	34.20
20	A	990	956	15.75
21	A	835	806	7.80
22	A	833	804	33.83
23	A	666	642	4.87
24	A	544	525	0.07
25	A	482	465	0.70
26	A	329	317	22.08
27	A	213	206	3.93
28	A	213	205	4.76
29	A	115	111	5.64
30	A	65	63	0.01

Atom	x (Å)	y (Å)	z (Å)
H1	3.054	-0.896	-0.001
H2	2.448	0.546	0.889
H3	2.447	0.547	-0.887
C4	2.333	-0.080	0.000
O5	1.015	-0.744	0.000
O6	0.053	1.342	-0.000
C7	-0.065	0.118	-0.000
H8	-1.230	-1.733	-0.001
C9	-1.326	-0.655	-0.000
H10	-3.443	-0.536	0.000
H11	-2.510	1.072	0.001
C12	-2.493	-0.014	0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7994	1.7995	1.0886	2.0448	3.7438	3.2802	4.3655	4.3871	6.5070	5.9024	5.6174
H2	1.7994		1.7758	1.0930	2.1225	2.6758	2.6997	4.4174	4.0592	6.0548	5.0645	5.0517
H3	1.7995	1.7758		1.0930	2.1226	2.6741	2.6988	4.4170	4.0587	6.0544	5.0639	5.0512
C4	1.0886	1.0930	1.0930		1.4757	2.6876	2.4068	3.9282	3.7045	5.7942	4.9789	4.8273
O5	2.0448	2.1225	2.1226	1.4757		2.2966	1.3819	2.4537	2.3430	4.4628	3.9655	3.5836
O6	3.7438	2.6758	2.6741	2.6876	2.2966		1.2291	3.3314	2.4268	3.9681	2.5774	2.8847
C7	3.2802	2.6997	2.6988	2.4068	1.3819	1.2291		2.1872	1.4794	3.4405	2.6246	2.4319
H8	4.3655	4.4174	4.4170	3.9282	2.4537	3.3314	2.1872		1.0817	2.5153	3.0828	2.1330
C9	4.3871	4.0592	4.0587	3.7045	2.3430	2.4268	1.4794	1.0817		2.1199	2.0940	1.3318
H10	6.5070	6.0548	6.0544	5.7942	4.4628	3.9681	3.4405	2.5153	2.1199		1.8588	1.0835
H11	5.9024	5.0645	5.0639	4.9789	3.9655	2.5774	2.6246	3.0828	2.0940	1.8588		1.0859
C12	5.6174	5.0517	5.0512	4.8273	3.5836	2.8847	2.4319	2.1330	1.3318	1.0835	1.0859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	111.143	H1	C4	H3	111.144
H1	C4	O5	104.754	H2	C4	H3	108.663
H2	C4	O5	110.559	H3	C4	O5	110.560
C4	O5	C7	114.709	O5	C7	O6	123.075
O5	C7	C9	109.896	O6	C7	C9	127.030
C7	C9	H8	116.435	C7	C9	C12	119.694
H8	C9	C12	123.870	C9	C12	H10	122.402
C9	C12	H11	119.677	H10	C12	H11	117.921

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

using model chemistry: B3LYP/3-21G

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	ESP
1	H	0.210	0.108
2	H	0.215	0.090
3	H	0.215	0.090
4	C	-0.340	-0.057
5	O	-0.516	-0.437
6	O	-0.501	-0.507
7	C	0.655	0.846
8	H	0.215	0.197
9	C	-0.250	-0.421
10	H	0.203	0.169
11	H	0.223	0.144
12	C	-0.328	-0.223

	x	y	z	Total
	0.178	-1.191	0.000	1.205
CHELPG
AIM
ESP	0.184	-1.190	0.000	1.204

	x	y	z
x	10.165	-0.535	-0.000
y	-0.535	6.193	0.003
z	-0.000	0.003	3.067

<r²>	179.509
(<r²>)^1/2	13.398

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

using model chemistry: B3LYP/3-21G

States and conformations

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