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	hartrees
Energy at 0K	-306.367542
Energy at 298.15K	-306.373959
HF Energy	-306.367542
Nuclear repulsion energy	224.833584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3155	6.23
2	A	3121	3096	7.06
3	A	3097	3072	21.33
4	A	3094	3069	5.30
5	A	3059	3035	24.88
6	A	2992	2968	32.04
7	A	1724	1710	135.53
8	A	1648	1634	25.56
9	A	1484	1472	7.05
10	A	1470	1458	5.14
11	A	1445	1433	8.30
12	A	1415	1403	45.87
13	A	1301	1290	26.86
14	A	1179	1170	56.03
15	A	1157	1148	338.33
16	A	1143	1134	0.46
17	A	1059	1050	1.84
18	A	1000	992	20.56
19	A	978	970	21.30
20	A	947	939	16.75
21	A	832	825	9.30
22	A	782	776	20.41
23	A	642	637	4.35
24	A	514	510	0.38
25	A	459	456	1.31
26	A	329	326	15.12
27	A	215	213	3.52
28	A	199	197	3.65
29	A	120	119	0.11
30	A	99	99	2.99

Atom	x (Å)	y (Å)	z (Å)
H1	-3.056	-0.929	-0.004
H2	-2.472	0.528	-0.892
H3	-2.475	0.523	0.895
C4	-2.333	-0.102	-0.000
O5	-1.026	-0.715	0.000
O6	-0.043	1.351	-0.000
C7	0.041	0.130	0.001
H8	1.235	-1.743	-0.001
C9	1.324	-0.653	-0.000
H10	3.457	-0.588	-0.001
H11	2.576	1.060	0.000
C12	2.517	-0.031	-0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.8034	1.8033	1.0977	2.0404	3.7782	3.2729	4.3676	4.3882	6.5218	5.9724	5.6444
H2	1.8034		1.7871	1.1010	2.1053	2.7155	2.6966	4.4381	4.0742	6.0990	5.1536	5.0988
H3	1.8033	1.7871		1.1010	2.1052	2.7207	2.6991	4.4390	4.0763	6.1018	5.1576	5.1019
C4	1.0977	1.1010	1.1010		1.4434	2.7126	2.3858	3.9277	3.6983	5.8109	5.0448	4.8507
O5	2.0404	2.1053	2.1052	1.4434		2.2888	1.3619	2.4844	2.3512	4.4856	4.0161	3.6088
O6	3.7782	2.7155	2.7207	2.7126	2.2888		1.2241	3.3482	2.4262	4.0020	2.6350	2.9096
C7	3.2729	2.6966	2.6991	2.3858	1.3619	1.2241		2.2216	1.5030	3.4910	2.6999	2.4810
H8	4.3676	4.4381	4.4390	3.9277	2.4844	3.3482	2.2216		1.0935	2.5040	3.1073	2.1383
C9	4.3882	4.0742	4.0763	3.6983	2.3512	2.4262	1.5030	1.0935		2.1344	2.1221	1.3454
H10	6.5218	6.0990	6.1018	5.8109	4.4856	4.0020	3.4910	2.5040	2.1344		1.8697	1.0931
H11	5.9724	5.1536	5.1576	5.0448	4.0161	2.6350	2.6999	3.1073	2.1221	1.8697		1.0932
C12	5.6444	5.0988	5.1019	4.8507	3.6088	2.9096	2.4810	2.1383	1.3454	1.0931	1.0932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.213	H1	C4	H3	110.204
H1	C4	O5	106.026	H2	C4	H3	108.496
H2	C4	O5	110.954	H3	C4	O5	110.945
C4	O5	C7	116.491	O5	C7	O6	124.434
O5	C7	C9	110.208	O6	C7	C9	125.357
C7	C9	H8	116.772	C7	C9	C12	121.061
H8	C9	C12	122.167	C9	C12	H10	121.830
C9	C12	H11	120.613	H10	C12	H11	117.558

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	0.159
3	H	0.159
4	C	-0.197
5	O	-0.420
6	O	-0.463
7	C	0.554
8	H	0.126
9	C	-0.090
10	H	0.137
11	H	0.159
12	C	-0.272

	x	y	z	Total
	-0.139	-1.449	-0.000	1.456
CHELPG
AIM
ESP

	x	y	z
x	11.320	0.451	0.000
y	0.451	6.928	0.000
z	0.000	0.000	3.832

<r²>	180.586
(<r²>)^1/2	13.438

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)