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	hartrees
Energy at 0K	-306.231098
Energy at 298.15K	-306.237568
HF Energy	-306.231098
Nuclear repulsion energy	226.495129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3138	1.96
2	A	3116	3078	3.79
3	A	3094	3057	13.22
4	A	3080	3043	4.30
5	A	3054	3017	16.61
6	A	2982	2946	27.47
7	A	1726	1705	166.60
8	A	1644	1624	19.92
9	A	1444	1427	7.01
10	A	1428	1411	9.17
11	A	1415	1397	25.25
12	A	1386	1369	50.07
13	A	1285	1270	39.99
14	A	1171	1157	172.76
15	A	1154	1140	185.27
16	A	1129	1116	0.31
17	A	1047	1034	1.48
18	A	995	983	15.28
19	A	995	983	25.25
20	A	963	952	20.61
21	A	838	828	10.42
22	A	800	790	22.00
23	A	644	636	4.34
24	A	512	506	0.09
25	A	462	456	1.44
26	A	328	324	14.68
27	A	214	212	3.90
28	A	200	198	3.68
29	A	130	128	0.23
30	A	96	95	2.70

Atom	x (Å)	y (Å)	z (Å)
H1	-3.045	-0.901	-0.002
H2	-2.428	0.540	-0.891
H3	-2.430	0.538	0.892
C4	-2.311	-0.089	-0.000
O5	-1.018	-0.730	0.000
O6	-0.061	1.333	0.000
C7	0.046	0.119	0.000
H8	1.244	-1.734	-0.000
C9	1.320	-0.646	0.000
H10	3.441	-0.562	-0.000
H11	2.535	1.076	-0.000
C12	2.498	-0.014	-0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.8026	1.8026	1.0944	2.0342	3.7275	3.2556	4.3699	4.3729	6.4950	5.9207	5.6144
H2	1.8026		1.7839	1.0973	2.0963	2.6505	2.6637	4.4104	4.0311	6.0375	5.0714	5.0372
H3	1.8026	1.7839		1.0973	2.0962	2.6527	2.6648	4.4107	4.0320	6.0387	5.0732	5.0386
C4	1.0944	1.0973	1.0973		1.4428	2.6618	2.3668	3.9176	3.6738	5.7715	4.9850	4.8105
O5	2.0342	2.0963	2.0962	1.4428		2.2736	1.3614	2.4755	2.3400	4.4623	3.9863	3.5890
O6	3.7275	2.6505	2.6527	2.6618	2.2736		1.2186	3.3327	2.4129	3.9815	2.6093	2.8924
C7	3.2556	2.6637	2.6648	2.3668	1.3614	1.2186		2.2061	1.4856	3.4620	2.6669	2.4558
H8	4.3699	4.4104	4.4107	3.9176	2.4755	3.3327	2.2061		1.0905	2.4895	3.0922	2.1283
C9	4.3729	4.0311	4.0320	3.6738	2.3400	2.4129	1.4856	1.0905		2.1224	2.1076	1.3371
H10	6.4950	6.0375	6.0387	5.7715	4.4623	3.9815	3.4620	2.4895	2.1224		1.8714	1.0898
H11	5.9207	5.0714	5.0732	4.9850	3.9863	2.6093	2.6669	3.0922	2.1076	1.8714		1.0909
C12	5.6144	5.0372	5.0386	4.8105	3.5890	2.8924	2.4558	2.1283	1.3371	1.0898	1.0909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.668	H1	C4	H3	110.662
H1	C4	O5	105.777	H2	C4	H3	108.745
H2	C4	O5	110.491	H3	C4	O5	110.487
C4	O5	C7	115.102	O5	C7	O6	123.489
O5	C7	C9	110.474	O6	C7	C9	126.037
C7	C9	H8	116.996	C7	C9	C12	120.834
H8	C9	C12	122.170	C9	C12	H10	121.645
C9	C12	H11	120.130	H10	C12	H11	118.225

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.118
2	H	0.117
3	H	0.117
4	C	-0.164
5	O	-0.197
6	O	-0.302
7	C	0.297
8	H	0.106
9	C	-0.163
10	H	0.109
11	H	0.111
12	C	-0.147

	x	y	z	Total
	-0.123	-1.546	0.000	1.551
CHELPG
AIM
ESP

	x	y	z
x	12.541	0.431	0.000
y	0.431	7.970	0.000
z	0.000	0.000	5.653

<r²>	178.710
(<r²>)^1/2	13.368

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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