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	hartrees
Energy at 0K	-304.683018
Energy at 298.15K
HF Energy	-304.683018
Nuclear repulsion energy	226.140239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3295	3123	1.88
2	A	3267	3096	0.31
3	A	3222	3054	11.29
4	A	3197	3030	2.00
5	A	3177	3011	18.02
6	A	3103	2941	18.33
7	A	1795	1701	105.78
8	A	1735	1644	26.90
9	A	1564	1482	11.45
10	A	1551	1470	11.63
11	A	1510	1431	38.74
12	A	1489	1411	42.21
13	A	1370	1298	50.85
14	A	1246	1181	412.84
15	A	1202	1140	3.27
16	A	1176	1115	0.01
17	A	1124	1066	4.36
18	A	1063	1008	0.17
19	A	1049	994	75.10
20	A	1022	969	12.80
21	A	856	812	9.05
22	A	850	806	39.66
23	A	680	644	4.95
24	A	543	515	0.03
25	A	490	465	0.61
26	A	336	318	22.64
27	A	218	206	4.85
28	A	204	193	5.90
29	A	109	104	5.59
30	A	43i	41i	0.01

Atom	x (Å)	y (Å)	z (Å)
H1	-3.055	-0.910	-0.002
H2	-2.473	0.538	-0.884
H3	-2.475	0.535	0.886
C4	-2.339	-0.090	-0.000
O5	-1.016	-0.719	-0.000
O6	-0.037	1.338	0.000
C7	0.066	0.119	0.000
H8	1.237	-1.735	-0.000
C9	1.326	-0.658	-0.000
H10	3.433	-0.551	-0.000
H11	2.513	1.065	0.000
C12	2.489	-0.020	-0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7924	1.7923	1.0888	2.0471	3.7632	3.2854	4.3699	4.3874	6.4975	5.9073	5.6146
H2	1.7924		1.7702	1.0927	2.1177	2.7129	2.7213	4.4399	4.0796	6.0707	5.0914	5.0713
H3	1.7923	1.7702		1.0927	2.1177	2.7154	2.7224	4.4400	4.0805	6.0720	5.0933	5.0727
C4	1.0888	1.0927	1.0927		1.4641	2.7087	2.4132	3.9355	3.7077	5.7899	4.9868	4.8279
O5	2.0471	2.1177	2.1177	1.4641		2.2789	1.3685	2.4716	2.3428	4.4526	3.9546	3.5745
O6	3.7632	2.7129	2.7154	2.7087	2.2789		1.2242	3.3271	2.4168	3.9513	2.5643	2.8680
C7	3.2854	2.7213	2.7224	2.4132	1.3685	1.2242		2.1926	1.4798	3.4334	2.6238	2.4272
H8	4.3699	4.4399	4.4400	3.9355	2.4716	3.3271	2.1926		1.0812	2.4951	3.0774	2.1237
C9	4.3874	4.0796	4.0805	3.7077	2.3428	2.4168	1.4798	1.0812		2.1102	2.0922	1.3267
H10	6.4975	6.0707	6.0720	5.7899	4.4526	3.9513	3.4334	2.4951	2.1102		1.8601	1.0834
H11	5.9073	5.0914	5.0933	4.9868	3.9546	2.5643	2.6238	3.0774	2.0922	1.8601		1.0853
C12	5.6146	5.0713	5.0727	4.8279	3.5745	2.8680	2.4272	2.1237	1.3267	1.0834	1.0853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.494	H1	C4	H3	110.488
H1	C4	O5	105.676	H2	C4	H3	108.191
H2	C4	O5	111.005	H3	C4	O5	111.001
C4	O5	C7	116.804	O5	C7	O6	122.935
O5	C7	C9	110.618	O6	C7	C9	126.447
C7	C9	H8	116.922	C7	C9	C12	119.633
H8	C9	C12	123.445	C9	C12	H10	121.894
C9	C12	H11	119.987	H10	C12	H11	118.119

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

using model chemistry: wB97X-D/3-21G*

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	0.233
2	H	0.235
3	H	0.235
4	C	-0.390
5	O	-0.543
6	O	-0.515
7	C	0.686
8	H	0.249
9	C	-0.294
10	H	0.230
11	H	0.251
12	C	-0.377

	x	y	z
x	9.725	0.580	0.000
y	0.580	6.136	0.001
z	0.000	0.001	3.058

<r²>	178.223
(<r²>)^1/2	13.350

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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