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	hartrees
Energy at 0K	-306.347843
Energy at 298.15K	-306.354443
Nuclear repulsion energy	227.656041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	3137	3.06
2	A	3222	3082	3.78
3	A	3194	3056	17.01
4	A	3185	3047	4.67
5	A	3160	3023	20.33
6	A	3080	2946	29.91
7	A	1829	1750	173.19
8	A	1722	1647	29.20
9	A	1521	1455	8.12
10	A	1509	1444	7.13
11	A	1492	1427	25.94
12	A	1449	1387	73.42
13	A	1345	1286	105.86
14	A	1252	1198	331.42
15	A	1216	1163	21.82
16	A	1185	1134	0.53
17	A	1087	1040	3.67
18	A	1058	1012	13.31
19	A	1031	986	29.34
20	A	996	953	19.57
21	A	882	843	10.05
22	A	824	788	29.23
23	A	672	643	4.99
24	A	531	508	0.16
25	A	476	456	1.32
26	A	339	325	17.02
27	A	220	211	3.97
28	A	203	194	4.24
29	A	135	129	0.17
30	A	100	95	3.22

Atom	x (Å)	y (Å)	z (Å)
H1	-3.026	-0.894	-0.002
H2	-2.410	0.541	-0.888
H3	-2.412	0.537	0.890
C4	-2.293	-0.087	-0.000
O5	-1.015	-0.725	0.000
O6	-0.063	1.324	-0.000
C7	0.042	0.115	0.000
H8	1.239	-1.731	-0.000
C9	1.313	-0.647	-0.000
H10	3.428	-0.548	-0.000
H11	2.518	1.077	0.000
C12	2.485	-0.010	0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7952	1.7951	1.0905	2.0182	3.7011	3.2291	4.3460	4.3458	6.4630	5.8833	5.5810
H2	1.7952		1.7780	1.0936	2.0828	2.6289	2.6419	4.3888	4.0073	6.0046	5.0356	5.0049
H3	1.7951	1.7780		1.0937	2.0827	2.6321	2.6436	4.3890	4.0084	6.0060	5.0380	5.0066
C4	1.0905	1.0936	1.0937		1.4285	2.6385	2.3429	3.8954	3.6487	5.7391	4.9490	4.7779
O5	2.0182	2.0828	2.0827	1.4285		2.2592	1.3497	2.4678	2.3289	4.4461	3.9652	3.5717
O6	3.7011	2.6289	2.6321	2.6385	2.2592		1.2130	3.3201	2.4031	3.9609	2.5923	2.8754
C7	3.2291	2.6419	2.6436	2.3429	1.3497	1.2130		2.2002	1.4822	3.4507	2.6562	2.4464
H8	4.3460	4.3888	4.3890	3.8954	2.4678	3.3201	2.2002		1.0864	2.4878	3.0845	2.1243
C9	4.3458	4.0073	4.0084	3.6487	2.3289	2.4031	1.4822	1.0864		2.1173	2.1025	1.3336
H10	6.4630	6.0046	6.0060	5.7391	4.4461	3.9609	3.4507	2.4878	2.1173		1.8623	1.0860
H11	5.8833	5.0356	5.0380	4.9490	3.9652	2.5923	2.6562	3.0845	2.1025	1.8623		1.0868
C12	5.5810	5.0049	5.0066	4.7779	3.5717	2.8754	2.4464	2.1243	1.3336	1.0860	1.0868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.551	H1	C4	H3	110.543
H1	C4	O5	105.706	H2	C4	H3	108.758
H2	C4	O5	110.638	H3	C4	O5	110.634
C4	O5	C7	114.954	O5	C7	O6	123.575
O5	C7	C9	110.562	O6	C7	C9	125.863
C7	C9	H8	117.030	C7	C9	C12	120.545
H8	C9	C12	122.425	C9	C12	H10	121.761
C9	C12	H11	120.263	H10	C12	H11	117.976

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.187	0.112
2	H	0.192	0.090
3	H	0.192	0.090
4	C	-0.284	-0.091
5	O	-0.462	-0.376
6	O	-0.492	-0.524
7	C	0.614	0.819
8	H	0.187	0.181
9	C	-0.174	-0.395
10	H	0.183	0.164
11	H	0.206	0.145
12	C	-0.350	-0.216

	x	y	z	Total
	-0.089	-1.494	-0.000	1.497
CHELPG
AIM
ESP	-0.107	-1.489	-0.000	1.492

<r²>	176.454
(<r²>)^1/2	13.284

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

using model chemistry: B3PW91/6-31G*

States and conformations

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