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	hartrees
Energy at 0K	-306.178801
Energy at 298.15K	-306.185277
Nuclear repulsion energy	226.312928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3142	5.70
2	A	3118	3085	5.74
3	A	3103	3071	19.39
4	A	3080	3048	7.06
5	A	3059	3027	24.49
6	A	2986	2955	31.43
7	A	1739	1721	161.44
8	A	1650	1633	21.74
9	A	1465	1450	8.58
10	A	1448	1433	9.90
11	A	1428	1414	20.79
12	A	1393	1378	55.56
13	A	1291	1278	44.29
14	A	1180	1168	122.66
15	A	1159	1147	231.41
16	A	1140	1129	0.16
17	A	1051	1041	2.37
18	A	999	989	16.59
19	A	993	982	28.90
20	A	943	933	23.18
21	A	844	836	10.52
22	A	795	787	25.19
23	A	649	642	3.85
24	A	514	509	0.08
25	A	463	458	1.38
26	A	330	327	15.69
27	A	215	212	3.45
28	A	204	202	3.97
29	A	124	122	0.10
30	A	100	99	3.23

Atom	x (Å)	y (Å)	z (Å)
H1	-3.041	-0.900	-0.002
H2	-2.420	0.544	-0.892
H3	-2.422	0.541	0.894
C4	-2.306	-0.088	-0.000
O5	-1.018	-0.735	0.000
O6	-0.065	1.334	-0.000
C7	0.045	0.121	0.000
H8	1.240	-1.737	-0.000
C9	1.317	-0.646	-0.000
H10	3.444	-0.559	-0.000
H11	2.535	1.079	0.000
C12	2.498	-0.013	-0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.8062	1.8061	1.0955	2.0294	3.7214	3.2504	4.3615	4.3656	6.4936	5.9167	5.6089
H2	1.8062		1.7868	1.0994	2.0976	2.6401	2.6562	4.4041	4.0231	6.0335	5.0636	5.0294
H3	1.8061	1.7868		1.0994	2.0975	2.6436	2.6581	4.4043	4.0243	6.0349	5.0661	5.0312
C4	1.0955	1.0994	1.0994		1.4411	2.6540	2.3601	3.9101	3.6659	5.7687	4.9794	4.8038
O5	2.0294	2.0976	2.0975	1.4411		2.2784	1.3650	2.4700	2.3372	4.4654	3.9897	3.5891
O6	3.7214	2.6401	2.6436	2.6540	2.2784		1.2185	3.3365	2.4150	3.9865	2.6121	2.8950
C7	3.2504	2.6562	2.6581	2.3601	1.3650	1.2185		2.2083	1.4855	3.4658	2.6680	2.4560
H8	4.3615	4.4041	4.4043	3.9101	2.4700	3.3365	2.2083		1.0933	2.4992	3.0999	2.1337
C9	4.3656	4.0231	4.0243	3.6659	2.3372	2.4150	1.4855	1.0933		2.1282	2.1121	1.3392
H10	6.4936	6.0335	6.0349	5.7687	4.4654	3.9865	3.4658	2.4992	2.1282		1.8734	1.0922
H11	5.9167	5.0636	5.0661	4.9794	3.9897	2.6121	2.6680	3.0999	2.1121	1.8734		1.0934
C12	5.6089	5.0294	5.0312	4.8038	3.5891	2.8950	2.4560	2.1337	1.3392	1.0922	1.0934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.754	H1	C4	H3	110.745
H1	C4	O5	105.454	H2	C4	H3	108.704
H2	C4	O5	110.589	H3	C4	O5	110.584
C4	O5	C7	114.475	O5	C7	O6	123.655
O5	C7	C9	110.088	O6	C7	C9	126.258
C7	C9	H8	117.006	C7	C9	C12	120.709
H8	C9	C12	122.284	C9	C12	H10	121.830
C9	C12	H11	120.167	H10	C12	H11	118.002

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

using model chemistry: PBEPBE/6-311G*

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	0.224
2	H	0.230
3	H	0.230
4	C	-0.485
5	O	-0.277
6	O	-0.319
7	C	0.380
8	H	0.210
9	C	-0.277
10	H	0.219
11	H	0.229
12	C	-0.365

	x	y	z	Total
	-0.172	-1.455	-0.000	1.465
CHELPG
AIM
ESP

	x	y	z
x	11.626	0.473	-0.000
y	0.473	7.233	0.000
z	-0.000	0.000	4.437

<r²>	178.659
(<r²>)^1/2	13.366

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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