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	hartrees
Energy at 0K	-306.143324
Energy at 298.15K	-306.149953
Nuclear repulsion energy	228.188895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3295	3133	2.72
2	A	3237	3078	3.72
3	A	3210	3052	16.92
4	A	3199	3042	4.10
5	A	3174	3018	19.24
6	A	3092	2941	28.40
7	A	1847	1757	175.46
8	A	1734	1649	30.85
9	A	1524	1449	7.97
10	A	1512	1438	7.43
11	A	1496	1423	33.66
12	A	1452	1381	80.37
13	A	1352	1286	132.86
14	A	1263	1201	304.92
15	A	1221	1161	14.18
16	A	1190	1132	0.58
17	A	1090	1036	5.01
18	A	1071	1019	12.54
19	A	1036	985	30.26
20	A	1004	954	18.53
21	A	890	846	9.97
22	A	830	789	30.29
23	A	677	643	5.23
24	A	536	509	0.15
25	A	480	456	1.34
26	A	344	327	17.56
27	A	222	211	3.86
28	A	205	195	4.14
29	A	133	127	0.16
30	A	101	96	3.25

Atom	x (Å)	y (Å)	z (Å)
H1	3.048	-0.735	0.101
H2	1.904	-0.433	1.430
H3	2.374	0.897	0.334
C4	2.164	-0.170	0.400
O5	1.095	-0.530	-0.480
O6	-0.054	1.360	-0.116
C7	-0.045	0.138	-0.205
H8	-1.111	-1.699	-0.120
C9	-1.196	-0.657	-0.038
H10	-3.231	-0.734	0.369
H11	-2.492	0.921	0.312
C12	-2.393	-0.121	0.233

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7795	1.7810	1.0913	2.0478	3.7491	3.2282	4.2749	4.2472	6.2845	5.7860	5.4775
H2	1.7795		1.7852	1.0937	2.0762	3.0716	2.6065	3.6186	3.4371	5.2518	4.7331	4.4715
H3	1.7810	1.7852		1.0893	2.0815	2.5119	2.5913	4.3687	3.9109	5.8368	4.8656	4.8752
C4	1.0913	1.0937	1.0893		1.4303	2.7430	2.3104	3.6511	3.4229	5.4239	4.7824	4.5602
O5	2.0478	2.0762	2.0815	1.4303		2.2410	1.3495	2.5226	2.3370	4.4131	3.9495	3.5840
O6	3.7491	3.0716	2.5119	2.7430	2.2410		1.2249	3.2361	2.3190	3.8356	2.5143	2.7905
C7	3.2282	2.6065	2.5913	2.3104	1.3495	1.2249		2.1256	1.4090	3.3525	2.6208	2.4029
H8	4.2749	3.6186	4.3687	3.6511	2.5226	3.2361	2.1256		1.0487	2.3798	2.9926	2.0640
C9	4.2472	3.4371	3.9109	3.4229	2.3370	2.3190	1.4090	1.0487		2.0763	2.0712	1.3395
H10	6.2845	5.2518	5.8368	5.4239	4.4131	3.8356	3.3525	2.3798	2.0763		1.8128	1.0468
H11	5.7860	4.7331	4.8656	4.7824	3.9495	2.5143	2.6208	2.9926	2.0712	1.8128		1.0488
C12	5.4775	4.4715	4.8752	4.5602	3.5840	2.7905	2.4029	2.0640	1.3395	1.0468	1.0488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	109.058	H1	C4	H3	109.521
H1	C4	O5	107.848	H2	C4	H3	109.727
H2	C4	O5	109.973	H3	C4	O5	110.675
C4	O5	C7	112.399	O5	C7	O6	120.956
O5	C7	C9	115.804	O6	C7	C9	123.239
C7	C9	H8	119.004	C7	C9	C12	121.900
H8	C9	C12	119.094	C9	C12	H10	120.442
C9	C12	H11	119.786	H10	C12	H11	119.771

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

using model chemistry: HSEh1PBE/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	0.188
2	H	0.194
3	H	0.194
4	C	-0.288
5	O	-0.464
6	O	-0.491
7	C	0.614
8	H	0.189
9	C	-0.178
10	H	0.185
11	H	0.208
12	C	-0.351

	x	y	z	Total
	0.070	-1.488	0.000	1.490
CHELPG
AIM
ESP

	x	y	z
x	10.401	-0.514	-0.000
y	-0.514	6.671	0.000
z	-0.000	0.000	3.784

<r²>	175.653
(<r²>)^1/2	13.253

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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