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	hartrees
Energy at 0K	-306.126315
Energy at 298.15K	-306.132757
Nuclear repulsion energy	226.526590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3157	2.12
2	A	3129	3097	4.32
3	A	3100	3068	14.30
4	A	3091	3060	3.31
5	A	3059	3027	16.79
6	A	2982	2951	27.34
7	A	1748	1730	136.07
8	A	1648	1631	19.58
9	A	1445	1430	6.07
10	A	1426	1412	6.99
11	A	1415	1400	24.42
12	A	1380	1366	52.15
13	A	1283	1270	51.13
14	A	1175	1163	248.91
15	A	1159	1147	73.90
16	A	1134	1123	0.42
17	A	1040	1029	2.70
18	A	1008	997	14.39
19	A	1003	993	19.28
20	A	954	944	15.46
21	A	841	832	7.93
22	A	803	795	19.50
23	A	644	637	4.43
24	A	518	513	0.04
25	A	462	457	1.29
26	A	327	323	15.52
27	A	212	209	2.89
28	A	203	201	3.18
29	A	107	106	0.15
30	A	100	99	2.56

Atom	x (Å)	y (Å)	z (Å)
H1	-3.044	-0.891	-0.003
H2	-2.409	0.551	-0.892
H3	-2.411	0.547	0.894
C4	-2.297	-0.086	-0.000
O5	-1.017	-0.740	0.000
O6	-0.068	1.332	0.000
C7	0.044	0.118	0.000
H8	1.236	-1.737	-0.000
C9	1.316	-0.647	-0.000
H10	3.444	-0.549	-0.000
H11	2.521	1.083	0.000
C12	2.495	-0.010	-0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.8092	1.8090	1.0979	2.0322	3.7139	3.2479	4.3627	4.3667	6.4969	5.9045	5.6081
H2	1.8092		1.7860	1.1015	2.0975	2.6233	2.6452	4.3952	4.0134	6.0221	5.0381	5.0156
H3	1.8090	1.7860		1.1015	2.0975	2.6276	2.6475	4.3955	4.0149	6.0240	5.0413	5.0179
C4	1.0979	1.1015	1.1015		1.4377	2.6415	2.3497	3.9003	3.6569	5.7602	4.9581	4.7927
O5	2.0322	2.0975	2.0975	1.4377		2.2786	1.3642	2.4640	2.3351	4.4653	3.9802	3.5869
O6	3.7139	2.6233	2.6276	2.6415	2.2786		1.2190	3.3348	2.4153	3.9848	2.6015	2.8934
C7	3.2479	2.6452	2.6475	2.3497	1.3642	1.2190		2.2055	1.4850	3.4656	2.6588	2.4546
H8	4.3627	4.3952	4.3955	3.9003	2.4640	3.3348	2.2055		1.0930	2.5071	3.0992	2.1370
C9	4.3667	4.0134	4.0149	3.6569	2.3351	2.4153	1.4850	1.0930		2.1302	2.1084	1.3397
H10	6.4969	6.0221	6.0240	5.7602	4.4653	3.9848	3.4656	2.5071	2.1302		1.8757	1.0919
H11	5.9045	5.0381	5.0413	4.9581	3.9802	2.6015	2.6588	3.0992	2.1084	1.8757		1.0936
C12	5.6081	5.0156	5.0179	4.7927	3.5869	2.8934	2.4546	2.1370	1.3397	1.0919	1.0936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.687	H1	C4	H3	110.674
H1	C4	O5	105.766	H2	C4	H3	108.332
H2	C4	O5	110.697	H3	C4	O5	110.694
C4	O5	C7	113.965	O5	C7	O6	123.697
O5	C7	C9	110.017	O6	C7	C9	126.286
C7	C9	H8	116.812	C7	C9	C12	120.602
H8	C9	C12	122.586	C9	C12	H10	122.007
C9	C12	H11	119.759	H10	C12	H11	118.234

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.141
2	H	0.151
3	H	0.151
4	C	-0.286
5	O	-0.205
6	O	-0.343
7	C	0.407
8	H	0.119
9	C	-0.123
10	H	0.137
11	H	0.149
12	C	-0.297

	x	y	z	Total
	-0.130	-1.447	-0.000	1.453
CHELPG
AIM
ESP

	x	y	z
x	11.648	0.409	-0.000
y	0.409	7.139	0.000
z	-0.000	0.000	4.469

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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