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	hartrees
Energy at 0K	-306.600666
Energy at 298.15K	-306.607283
HF Energy	-306.600666
Nuclear repulsion energy	227.630714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3121	1.98
2	A	3190	3071	3.19
3	A	3156	3038	15.22
4	A	3150	3032	4.39
5	A	3123	3006	18.25
6	A	3053	2939	28.87
7	A	1778	1712	195.92
8	A	1694	1631	27.08
9	A	1499	1443	7.49
10	A	1486	1430	8.56
11	A	1475	1420	23.75
12	A	1442	1388	60.49
13	A	1332	1282	50.07
14	A	1224	1178	281.76
15	A	1203	1158	156.16
16	A	1176	1132	0.84
17	A	1087	1046	1.36
18	A	1031	992	26.87
19	A	1021	983	16.66
20	A	1016	978	22.13
21	A	867	834	10.69
22	A	834	803	26.82
23	A	668	643	5.33
24	A	531	511	0.02
25	A	474	456	1.71
26	A	340	327	15.36
27	A	222	214	4.47
28	A	199	192	4.05
29	A	137	132	0.27
30	A	96	93	2.88

Atom	x (Å)	y (Å)	z (Å)
H1	-3.032	-0.905	-0.002
H2	-2.434	0.530	-0.885
H3	-2.435	0.528	0.886
C4	-2.311	-0.092	-0.000
O5	-1.015	-0.716	0.000
O6	-0.057	1.323	0.000
C7	0.048	0.119	0.000
H8	1.243	-1.720	-0.000
C9	1.319	-0.642	0.000
H10	3.424	-0.562	-0.000
H11	2.532	1.065	-0.000
C12	2.490	-0.016	-0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7875	1.7875	1.0860	2.0255	3.7159	3.2454	4.3517	4.3589	6.4643	5.9016	5.5932
H2	1.7875		1.7712	1.0883	2.0853	2.6569	2.6667	4.4001	4.0299	6.0233	5.0718	5.0326
H3	1.7875	1.7712		1.0883	2.0853	2.6590	2.6677	4.4004	4.0307	6.0245	5.0735	5.0339
C4	1.0860	1.0883	1.0883		1.4389	2.6612	2.3688	3.9094	3.6720	5.7541	4.9792	4.8023
O5	2.0255	2.0853	2.0853	1.4389		2.2529	1.3521	2.4710	2.3355	4.4412	3.9688	3.5747
O6	3.7159	2.6569	2.6590	2.6612	2.2529		1.2084	3.3091	2.3990	3.9585	2.6018	2.8782
C7	3.2454	2.6667	2.6677	2.3688	1.3521	1.2084		2.1932	1.4816	3.4435	2.6576	2.4461
H8	4.3517	4.4001	4.4004	3.9094	2.4710	3.3091	2.1932		1.0810	2.4690	3.0687	2.1119
C9	4.3589	4.0299	4.0307	3.6720	2.3355	2.3990	1.4816	1.0810		2.1057	2.0934	1.3278
H10	6.4643	6.0233	6.0245	5.7541	4.4412	3.9585	3.4435	2.4690	2.1057		1.8554	1.0811
H11	5.9016	5.0718	5.0735	4.9792	3.9688	2.6018	2.6576	3.0687	2.0934	1.8554		1.0817
C12	5.5932	5.0326	5.0339	4.8023	3.5747	2.8782	2.4461	2.1119	1.3278	1.0811	1.0817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.595	H1	C4	H3	110.590
H1	C4	O5	105.838	H2	C4	H3	108.922
H2	C4	O5	110.441	H3	C4	O5	110.437
C4	O5	C7	116.117	O5	C7	O6	123.159
O5	C7	C9	110.933	O6	C7	C9	125.909
C7	C9	H8	116.850	C7	C9	C12	120.981
H8	C9	C12	122.169	C9	C12	H10	121.550
C9	C12	H11	120.299	H10	C12	H11	118.151

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

using model chemistry: B3LYP/Def2TZVPP

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	0.127
2	H	0.122
3	H	0.122
4	C	-0.148
5	O	-0.271
6	O	-0.335
7	C	0.366
8	H	0.124
9	C	-0.186
10	H	0.120
11	H	0.129
12	C	-0.169

	x	y	z	Total
	-0.097	-1.603	-0.000	1.606
CHELPG
AIM
ESP

	x	y	z
x	11.794	0.464	-0.000
y	0.464	7.685	0.000
z	-0.000	0.000	5.529

<r²>	177.724
(<r²>)^1/2	13.331

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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