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	hartrees
Energy at 0K	-306.283808
Energy at 298.15K	-306.290155
Nuclear repulsion energy	222.212803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3168	8.66
2	A	3140	3116	4.67
3	A	3125	3101	15.48
4	A	3099	3075	5.44
5	A	3080	3056	24.68
6	A	2999	2976	25.94
7	A	1652	1639	27.72
8	A	1625	1612	106.85
9	A	1493	1481	7.88
10	A	1478	1467	8.30
11	A	1446	1435	38.95
12	A	1432	1421	14.68
13	A	1315	1305	12.22
14	A	1159	1150	0.98
15	A	1133	1125	361.58
16	A	1120	1112	0.11
17	A	1080	1071	5.30
18	A	1010	1003	26.84
19	A	983	976	24.47
20	A	924	917	32.35
21	A	799	793	9.11
22	A	779	773	21.54
23	A	637	632	5.47
24	A	508	504	0.80
25	A	457	454	1.04
26	A	318	315	16.25
27	A	209	207	5.03
28	A	200	199	6.12
29	A	106	105	4.31
30	A	87	87	0.34

Atom	x (Å)	y (Å)	z (Å)
H1	3.083	-0.925	-0.000
H2	2.487	0.534	0.897
H3	2.486	0.535	-0.897
C4	2.371	-0.092	0.000
O5	1.032	-0.746	-0.000
O6	0.052	1.372	-0.000
C7	-0.069	0.126	-0.000
H8	-1.236	-1.736	-0.000
C9	-1.335	-0.648	-0.000
H10	-3.472	-0.596	0.000
H11	-2.605	1.059	0.000
C12	-2.537	-0.032	0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.8133	1.8133	1.0957	2.0586	3.8027	3.3221	4.3942	4.4267	6.5628	6.0238	5.6900
H2	1.8133		1.7939	1.0999	2.1355	2.7269	2.7390	4.4513	4.1000	6.1308	5.1968	5.1343
H3	1.8133	1.7939		1.0999	2.1355	2.7261	2.7386	4.4513	4.0997	6.1305	5.1963	5.1339
C4	1.0957	1.0999	1.0999		1.4902	2.7422	2.4492	3.9636	3.7475	5.8642	5.1070	4.9078
O5	2.0586	2.1355	2.1355	1.4902		2.3342	1.4045	2.4742	2.3692	4.5062	4.0604	3.6395
O6	3.8027	2.7269	2.7261	2.7422	2.3342		1.2521	3.3644	2.4510	4.0365	2.6754	2.9452
C7	3.3221	2.7390	2.7386	2.4492	1.4045	1.2521		2.1974	1.4843	3.4788	2.7024	2.4730
H8	4.3942	4.4513	4.4513	3.9636	2.4742	3.3644	2.1974		1.0921	2.5095	3.1123	2.1436
C9	4.4267	4.1000	4.0997	3.7475	2.3692	2.4510	1.4843	1.0921		2.1372	2.1278	1.3503
H10	6.5628	6.1308	6.1305	5.8642	4.5062	4.0365	3.4788	2.5095	2.1372		1.8687	1.0921
H11	6.0238	5.1968	5.1963	5.1070	4.0604	2.6754	2.7024	3.1123	2.1278	1.8687		1.0933
C12	5.6900	5.1343	5.1339	4.9078	3.6395	2.9452	2.4730	2.1436	1.3503	1.0921	1.0933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	111.350	H1	C4	H3	111.351
H1	C4	O5	104.481	H2	C4	H3	109.268
H2	C4	O5	110.158	H3	C4	O5	110.158
C4	O5	C7	115.548	O5	C7	O6	122.856
O5	C7	C9	110.161	O6	C7	C9	126.983
C7	C9	H8	116.222	C7	C9	C12	121.408
H8	C9	C12	122.370	C9	C12	H10	121.739
C9	C12	H11	120.726	H10	C12	H11	117.535

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

using model chemistry: BLYP/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	0.149
2	H	0.158
3	H	0.158
4	C	-0.155
5	O	-0.455
6	O	-0.405
7	C	0.415
8	H	0.129
9	C	-0.033
10	H	0.124
11	H	0.150
12	C	-0.236

	x	y	z	Total
	0.133	-1.412	0.000	1.418
CHELPG
AIM
ESP

<r²>	184.453
(<r²>)^1/2	13.581

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

using model chemistry: BLYP/6-31G

States and conformations

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