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	hartrees
Energy at 0K	-306.384489
Energy at 298.15K	-306.391129
Nuclear repulsion energy	228.197804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3299	3129	2.70
2	A	3243	3075	3.65
3	A	3215	3048	17.27
4	A	3204	3039	4.36
5	A	3181	3016	19.32
6	A	3099	2939	28.76
7	A	1849	1753	176.91
8	A	1737	1647	31.02
9	A	1529	1450	8.26
10	A	1519	1440	7.42
11	A	1502	1424	30.30
12	A	1458	1382	80.21
13	A	1356	1286	129.26
14	A	1267	1201	315.27
15	A	1225	1162	16.71
16	A	1194	1132	0.58
17	A	1093	1037	4.37
18	A	1072	1016	12.80
19	A	1038	984	30.82
20	A	1007	955	19.08
21	A	891	845	10.09
22	A	832	789	30.71
23	A	677	642	5.28
24	A	535	508	0.16
25	A	480	455	1.34
26	A	343	325	17.41
27	A	222	211	3.97
28	A	204	194	4.25
29	A	139	132	0.19
30	A	100	95	3.26

Atom	x (Å)	y (Å)	z (Å)
H1	3.021	-0.888	-0.001
H2	2.403	0.540	0.888
H3	2.402	0.542	-0.887
C4	2.286	-0.085	0.000
O5	1.013	-0.724	0.000
O6	0.063	1.318	-0.000
C7	-0.041	0.113	-0.000
H8	-1.239	-1.729	-0.000
C9	-1.311	-0.647	-0.000
H10	-3.423	-0.540	0.000
H11	-2.506	1.078	0.000
C12	-2.478	-0.007	0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7923	1.7924	1.0888	2.0145	3.6902	3.2209	4.3423	4.3387	6.4527	5.8658	5.5694
H2	1.7923		1.7752	1.0920	2.0780	2.6210	2.6348	4.3822	3.9989	5.9908	5.0169	4.9913
H3	1.7924	1.7752		1.0920	2.0780	2.6190	2.6337	4.3819	3.9982	5.9899	5.0156	4.9903
C4	1.0888	1.0920	1.0920		1.4247	2.6287	2.3351	3.8902	3.6409	5.7267	4.9307	4.7651
O5	2.0145	2.0780	2.0780	1.4247		2.2526	1.3454	2.4664	2.3254	4.4393	3.9532	3.5643
O6	3.6902	2.6210	2.6190	2.6287	2.2526		1.2103	3.3144	2.3982	3.9501	2.5798	2.8662
C7	3.2209	2.6348	2.6337	2.3351	1.3454	1.2103		2.1976	1.4802	3.4443	2.6473	2.4406
H8	4.3423	4.3822	4.3819	3.8902	2.4664	3.3144	2.1976		1.0847	2.4862	3.0799	2.1220
C9	4.3387	3.9989	3.9982	3.6409	2.3254	2.3982	1.4802	1.0847		2.1141	2.0983	1.3313
H10	6.4527	5.9908	5.9899	5.7267	4.4393	3.9501	3.4443	2.4862	2.1141		1.8600	1.0844
H11	5.8658	5.0169	5.0156	4.9307	3.9532	2.5798	2.6473	3.0799	2.0983	1.8600		1.0853
C12	5.5694	4.9913	4.9903	4.7651	3.5643	2.8662	2.4406	2.1220	1.3313	1.0844	1.0853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.540	H1	C4	H3	110.544
H1	C4	O5	105.765	H2	C4	H3	108.741
H2	C4	O5	110.621	H3	C4	O5	110.621
C4	O5	C7	114.874	O5	C7	O6	123.538
O5	C7	C9	110.672	O6	C7	C9	125.789
C7	C9	H8	117.074	C7	C9	C12	120.379
H8	C9	C12	122.546	C9	C12	H10	121.792
C9	C12	H11	120.180	H10	C12	H11	118.028

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

using model chemistry: mPW1PW91/6-31G*

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	0.190
2	H	0.195
3	H	0.195
4	C	-0.288
5	O	-0.470
6	O	-0.497
7	C	0.624
8	H	0.192
9	C	-0.183
10	H	0.187
11	H	0.210
12	C	-0.355

	x	y	z	Total
	0.070	-1.495	-0.000	1.496
CHELPG
AIM
ESP

<r²>	175.668
(<r²>)^1/2	13.254

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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