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	hartrees
Energy at 0K	-304.781149
Energy at 298.15K	-304.787658
Nuclear repulsion energy	225.250239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	3138	3.82
2	A	3232	3109	0.68
3	A	3182	3062	13.41
4	A	3168	3048	2.95
5	A	3134	3015	22.16
6	A	3070	2954	21.12
7	A	1748	1682	88.78
8	A	1698	1634	30.71
9	A	1563	1503	10.11
10	A	1544	1485	8.90
11	A	1494	1437	28.16
12	A	1478	1422	33.13
13	A	1354	1303	27.25
14	A	1200	1154	400.85
15	A	1186	1141	15.99
16	A	1161	1117	0.04
17	A	1111	1069	3.79
18	A	1052	1012	26.63
19	A	1030	991	34.18
20	A	990	953	15.91
21	A	835	804	7.74
22	A	833	801	33.83
23	A	666	640	4.88
24	A	544	523	0.08
25	A	482	464	0.70
26	A	329	316	22.06
27	A	213	205	3.95
28	A	213	205	4.76
29	A	115	110	5.63
30	A	65	62	0.01

Atom	x (Å)	y (Å)	z (Å)
H1	3.054	-0.896	-0.000
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	-0.001
C7	-0.065	0.118	-0.000
H8	-1.230	-1.733	-0.002
C9	-1.326	-0.655	-0.001
H10	-3.443	-0.536	0.001
H11	-2.510	1.072	0.002
C12	-2.493	-0.014	0.001

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7995	1.7995	1.0887	2.0449	3.7440	3.2803	4.3657	4.3872	6.5072	5.9026	5.6175
H2	1.7995		1.7758	1.0929	2.1225	2.6759	2.6996	4.4174	4.0591	6.0546	5.0643	5.0515
H3	1.7995	1.7758		1.0930	2.1225	2.6742	2.6988	4.4169	4.0587	6.0545	5.0641	5.0513
C4	1.0887	1.0929	1.0930		1.4758	2.6877	2.4068	3.9283	3.7046	5.7943	4.9791	4.8274
O5	2.0449	2.1225	2.1225	1.4758		2.2966	1.3819	2.4537	2.3431	4.4628	3.9656	3.5837
O6	3.7440	2.6759	2.6742	2.6877	2.2966		1.2291	3.3313	2.4266	3.9680	2.5773	2.8845
C7	3.2803	2.6996	2.6988	2.4068	1.3819	1.2291		2.1871	1.4793	3.4405	2.6247	2.4319
H8	4.3657	4.4174	4.4169	3.9283	2.4537	3.3313	2.1871		1.0818	2.5153	3.0829	2.1330
C9	4.3872	4.0591	4.0587	3.7046	2.3431	2.4266	1.4793	1.0818		2.1199	2.0940	1.3317
H10	6.5072	6.0546	6.0545	5.7943	4.4628	3.9680	3.4405	2.5153	2.1199		1.8588	1.0836
H11	5.9026	5.0643	5.0641	4.9791	3.9656	2.5773	2.6247	3.0829	2.0940	1.8588		1.0859
C12	5.6175	5.0515	5.0513	4.8274	3.5837	2.8845	2.4319	2.1330	1.3317	1.0836	1.0859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	111.151	H1	C4	H3	111.145
H1	C4	O5	104.759	H2	C4	H3	108.660
H2	C4	O5	110.555	H3	C4	O5	110.553
C4	O5	C7	114.713	O5	C7	O6	123.078
O5	C7	C9	109.903	O6	C7	C9	127.019
C7	C9	H8	116.433	C7	C9	C12	119.698
H8	C9	C12	123.869	C9	C12	H10	122.403
C9	C12	H11	119.682	H10	C12	H11	117.915

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
1	H	0.210
2	H	0.215
3	H	0.215
4	C	-0.340
5	O	-0.516
6	O	-0.501
7	C	0.655
8	H	0.215
9	C	-0.250
10	H	0.203
11	H	0.223
12	C	-0.328

	x	y	z	Total
	0.179	-1.191	0.001	1.205
CHELPG
AIM
ESP

	x	y	z
x	10.169	-0.539	-0.004
y	-0.539	6.205	0.003
z	-0.004	0.003	3.066

<r²>	179.510
(<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)