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	hartrees
Energy at 0K	-306.256470
Energy at 298.15K	-306.263137
HF Energy	-306.256470
Nuclear repulsion energy	228.717558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3133	1.46
2	A	3207	3082	2.79
3	A	3175	3052	14.24
4	A	3163	3040	3.95
5	A	3139	3017	17.34
6	A	3064	2945	27.89
7	A	1818	1747	192.01
8	A	1714	1647	26.66
9	A	1495	1437	7.31
10	A	1479	1421	9.62
11	A	1472	1415	44.50
12	A	1433	1377	75.24
13	A	1337	1285	98.14
14	A	1245	1197	330.70
15	A	1209	1162	25.35
16	A	1179	1133	0.65
17	A	1082	1040	2.04
18	A	1055	1014	13.87
19	A	1034	993	27.31
20	A	1017	978	21.00
21	A	882	847	9.85
22	A	842	810	27.52
23	A	673	647	5.50
24	A	535	514	0.03
25	A	478	460	1.58
26	A	342	329	16.28
27	A	222	214	4.03
28	A	203	195	3.85
29	A	136	131	0.28
30	A	97	94	2.86

Atom	x (Å)	y (Å)	z (Å)
H1	3.046	-0.749	0.087
H2	1.919	-0.437	1.424
H3	2.392	0.886	0.327
C4	2.172	-0.177	0.394
O5	1.090	-0.526	-0.476
O6	-0.053	1.362	-0.112
C7	-0.047	0.144	-0.201
H8	-1.111	-1.695	-0.124
C9	-1.199	-0.653	-0.038
H10	-3.230	-0.745	0.363
H11	-2.500	0.915	0.314
C12	-2.396	-0.125	0.231

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7759	1.7772	1.0891	2.0473	3.7548	3.2323	4.2685	4.2478	6.2818	5.7943	5.4791
H2	1.7759		1.7824	1.0918	2.0749	3.0796	2.6161	3.6277	3.4506	5.2662	4.7524	4.4873
H3	1.7772	1.7824		1.0873	2.0819	2.5294	2.6038	4.3750	3.9243	5.8541	4.8920	4.8946
C4	1.0891	1.0918	1.0873		1.4314	2.7518	2.3196	3.6540	3.4316	5.4316	4.7979	4.5706
O5	2.0473	2.0749	2.0819	1.4314		2.2371	1.3486	2.5176	2.3343	4.4064	3.9483	3.5796
O6	3.7548	3.0796	2.5294	2.7518	2.2371		1.2211	3.2355	2.3197	3.8418	2.5235	2.7965
C7	3.2323	2.6161	2.6038	2.3196	1.3486	1.2211		2.1267	1.4105	3.3525	2.6219	2.4033
H8	4.2685	3.6277	4.3750	3.6540	2.5176	3.2355	2.1267		1.0493	2.3726	2.9891	2.0593
C9	4.2478	3.4506	3.9243	3.4316	2.3343	2.3197	1.4105	1.0493		2.0722	2.0678	1.3354
H10	6.2818	5.2662	5.8541	5.4316	4.4064	3.8418	3.3525	2.3726	2.0722		1.8144	1.0473
H11	5.7943	4.7524	4.8920	4.7979	3.9483	2.5235	2.6219	2.9891	2.0678	1.8144		1.0492
C12	5.4791	4.4873	4.8946	4.5706	3.5796	2.7965	2.4033	2.0593	1.3354	1.0473	1.0492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	109.041	H1	C4	H3	109.488
H1	C4	O5	107.858	H2	C4	H3	109.757
H2	C4	O5	109.904	H3	C4	O5	110.752
C4	O5	C7	113.066	O5	C7	O6	120.965
O5	C7	C9	115.553	O6	C7	C9	123.481
C7	C9	H8	118.933	C7	C9	C12	122.122
H8	C9	C12	118.943	C9	C12	H10	120.357
C9	C12	H11	119.777	H10	C12	H11	119.866

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.107
2	H	0.094
3	H	0.094
4	C	-0.110
5	O	-0.213
6	O	-0.322
7	C	0.315
8	H	0.138
9	C	-0.153
10	H	0.131
11	H	0.140
12	C	-0.220

	x	y	z	Total
	0.088	-1.569	0.000	1.571
CHELPG
AIM
ESP

	x	y	z
x	11.465	-0.455	-0.000
y	-0.455	7.424	0.000
z	-0.000	0.000	5.101

<r²>	175.554
(<r²>)^1/2	13.250

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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