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	hartrees
Energy at 0K	-306.476502
Energy at 298.15K	-306.483097
Nuclear repulsion energy	227.118530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3136	3.45
2	A	3207	3081	4.33
3	A	3174	3049	18.35
4	A	3168	3044	3.78
5	A	3139	3016	21.71
6	A	3063	2943	30.33
7	A	1810	1739	166.79
8	A	1711	1644	29.58
9	A	1510	1451	6.64
10	A	1496	1437	5.99
11	A	1483	1424	21.91
12	A	1443	1387	66.59
13	A	1336	1284	81.92
14	A	1238	1189	359.81
15	A	1209	1162	33.30
16	A	1179	1133	0.73
17	A	1084	1041	2.45
18	A	1036	995	16.80
19	A	1031	991	24.90
20	A	998	959	15.36
21	A	873	839	9.51
22	A	820	787	26.63
23	A	669	643	5.28
24	A	532	511	0.44
25	A	475	456	1.40
26	A	341	327	16.89
27	A	222	213	3.90
28	A	202	194	4.04
29	A	127	122	0.14
30	A	101	97	3.15

Atom	x (Å)	y (Å)	z (Å)
H1	3.034	-0.896	-0.000
H2	2.422	0.538	0.888
H3	2.422	0.538	-0.888
C4	2.303	-0.088	-0.000
O5	1.017	-0.726	0.000
O6	0.061	1.327	-0.000
C7	-0.044	0.117	-0.000
H8	-1.241	-1.730	-0.000
C9	-1.318	-0.647	-0.000
H10	-3.432	-0.551	0.000
H11	-2.524	1.074	0.000
C12	-2.491	-0.012	0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7942	1.7942	1.0898	2.0243	3.7122	3.2399	4.3555	4.3585	6.4749	5.8965	5.5948
H2	1.7942		1.7758	1.0929	2.0886	2.6437	2.6549	4.3990	4.0223	6.0206	5.0540	5.0228
H3	1.7942	1.7758		1.0929	2.0886	2.6430	2.6544	4.3988	4.0220	6.0203	5.0535	5.0224
C4	1.0898	1.0929	1.0929		1.4358	2.6511	2.3555	3.9057	3.6632	5.7534	4.9646	4.7940
O5	2.0243	2.0886	2.0886	1.4358		2.2647	1.3546	2.4707	2.3356	4.4520	3.9719	3.5794
O6	3.7122	2.6437	2.6430	2.6511	2.2647		1.2147	3.3221	2.4072	3.9656	2.5971	2.8812
C7	3.2399	2.6549	2.6544	2.3555	1.3546	1.2147		2.2004	1.4850	3.4533	2.6584	2.4502
H8	4.3555	4.3990	4.3988	3.9057	2.4707	3.3221	2.2004		1.0855	2.4875	3.0827	2.1242
C9	4.3585	4.0223	4.0220	3.6632	2.3356	2.4072	1.4850	1.0855		2.1165	2.1012	1.3340
H10	6.4749	6.0206	6.0203	5.7534	4.4520	3.9656	3.4533	2.4875	2.1165		1.8613	1.0850
H11	5.8965	5.0540	5.0535	4.9646	3.9719	2.5971	2.6584	3.0827	2.1012	1.8613		1.0858
C12	5.5948	5.0228	5.0224	4.7940	3.5794	2.8812	2.4502	2.1242	1.3340	1.0850	1.0858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.574	H1	C4	H3	110.576
H1	C4	O5	105.735	H2	C4	H3	108.668
H2	C4	O5	110.641	H3	C4	O5	110.640
C4	O5	C7	115.129	O5	C7	O6	123.540
O5	C7	C9	110.590	O6	C7	C9	125.871
C7	C9	H8	116.900	C7	C9	C12	120.636
H8	C9	C12	122.464	C9	C12	H10	121.747
C9	C12	H11	120.189	H10	C12	H11	118.064

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

using model chemistry: B3LYP/6-31G**

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	0.120
2	H	0.131
3	H	0.131
4	C	-0.083
5	O	-0.470
6	O	-0.491
7	C	0.597
8	H	0.109
9	C	-0.094
10	H	0.114
11	H	0.137
12	C	-0.201

	x	y	z	Total
	0.095	-1.484	-0.000	1.487
CHELPG
AIM
ESP

	x	y	z
x	10.668	-0.499	-0.001
y	-0.499	6.762	0.000
z	-0.001	0.000	3.837

<r²>	177.451
(<r²>)^1/2	13.321

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

using model chemistry: B3LYP/6-31G**

States and conformations

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