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	hartrees
Energy at 0K	-302.377351
Energy at 298.15K	-302.383334
Nuclear repulsion energy	222.452246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3570	3152	1.88
2	A	3482	3074	0.22
3	A	3480	3073	4.29
4	A	3440	3037	2.19
5	A	3412	3013	26.01
6	A	3284	2900	4.63
7	A	1874	1655	52.14
8	A	1826	1612	15.31
9	A	1650	1457	8.71
10	A	1628	1437	4.70
11	A	1564	1381	1.76
12	A	1538	1358	30.20
13	A	1391	1229	21.74
14	A	1265	1117	227.76
15	A	1230	1086	2.11
16	A	1183	1044	0.63
17	A	1116	986	3.52
18	A	1108	979	9.45
19	A	1103	974	10.39
20	A	1026	906	15.03
21	A	875	773	3.28
22	A	781	689	13.63
23	A	646	571	3.39
24	A	489	432	0.60
25	A	462	408	0.16
26	A	311	275	8.31
27	A	195	172	1.34
28	A	188	166	3.23
29	A	102	90	0.56
30	A	81	71	0.67

Atom	x (Å)	y (Å)	z (Å)
H1	3.099	-0.856	-0.001
H2	2.421	0.555	0.897
H3	2.421	0.556	-0.896
C4	2.311	-0.084	-0.000
O5	1.031	-0.804	-0.000
O6	0.112	1.368	0.000
C7	-0.045	0.130	0.000
H8	-1.279	-1.731	0.000
C9	-1.355	-0.637	0.000
H10	-3.486	-0.545	0.000
H11	-2.580	1.090	-0.000
C12	-2.532	-0.006	-0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.8042	1.8042	1.1031	2.0687	3.7242	3.2950	4.4640	4.4596	6.5918	6.0027	5.6950
H2	1.8042		1.7930	1.1066	2.1407	2.6074	2.6585	4.4404	4.0602	6.0749	5.1088	5.0652
H3	1.8042	1.7930		1.1066	2.1407	2.6065	2.6581	4.4404	4.0599	6.0745	5.1081	5.0647
C4	1.1031	1.1066	1.1066		1.4684	2.6353	2.3657	3.9492	3.7076	5.8147	5.0295	4.8438
O5	2.0687	2.1407	2.1407	1.4684		2.3584	1.4243	2.4886	2.3920	4.5237	4.0768	3.6513
O6	3.7242	2.6074	2.6065	2.6353	2.3584		1.2487	3.3971	2.4845	4.0749	2.7061	2.9801
C7	3.2950	2.6585	2.6581	2.3657	1.4243	1.2487		2.2324	1.5177	3.5060	2.7102	2.4908
H8	4.4640	4.4404	4.4404	3.9492	2.4886	3.3971	2.2324		1.0972	2.5054	3.1063	2.1326
C9	4.4596	4.0602	4.0599	3.7076	2.3920	2.4845	1.5177	1.0972		2.1322	2.1163	1.3353
H10	6.5918	6.0749	6.0745	5.8147	4.5237	4.0749	3.5060	2.5054	2.1322		1.8691	1.0953
H11	6.0027	5.1088	5.1081	5.0295	4.0768	2.7061	2.7102	3.1063	2.1163	1.8691		1.0965
C12	5.6950	5.0652	5.0647	4.8438	3.6513	2.9801	2.4908	2.1326	1.3353	1.0953	1.0965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	109.464	H1	C4	H3	109.468
H1	C4	O5	106.252	H2	C4	H3	108.215
H2	C4	O5	111.703	H3	C4	O5	111.704
C4	O5	C7	109.725	O5	C7	O6	123.706
O5	C7	C9	108.742	O6	C7	C9	127.552
C7	C9	H8	116.308	C7	C9	C12	121.497
H8	C9	C12	122.195	C9	C12	H10	122.315
C9	C12	H11	120.661	H10	C12	H11	117.025

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

using model chemistry: B1B95/STO-3G

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	0.094
2	H	0.092
3	H	0.092
4	C	-0.135
5	O	-0.172
6	O	-0.216
7	C	0.207
8	H	0.095
9	C	-0.097
10	H	0.090
11	H	0.096
12	C	-0.147

	x	y	z	Total
	0.143	-0.748	0.000	0.762
CHELPG
AIM
ESP

	x	y	z
x	7.144	-0.414	0.000
y	-0.414	4.117	-0.000
z	0.000	-0.000	1.543

<r²>	181.625
(<r²>)^1/2	13.477

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

using model chemistry: B1B95/STO-3G

States and conformations

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