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	hartrees
Energy at 0K	-303.577008
Energy at 298.15K	-303.583523
HF Energy	-302.975445
Nuclear repulsion energy	223.789107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	3130	4.65
2	A	3245	3097	0.42
3	A	3221	3075	14.12
4	A	3182	3037	2.42
5	A	3177	3033	22.98
6	A	3105	2964	19.01
7	A	1713	1635	72.79
8	A	1683	1607	12.88
9	A	1601	1528	7.45
10	A	1587	1514	5.88
11	A	1525	1455	10.83
12	A	1506	1437	34.59
13	A	1361	1299	23.89
14	A	1207	1152	450.72
15	A	1204	1149	3.20
16	A	1190	1136	0.33
17	A	1122	1071	3.37
18	A	1045	998	38.62
19	A	1006	960	23.75
20	A	987	942	11.43
21	A	827	790	10.27
22	A	816	779	31.14
23	A	667	637	5.16
24	A	531	507	0.11
25	A	481	459	0.64
26	A	330	315	21.11
27	A	213	204	3.12
28	A	199	190	7.00
29	A	107	102	3.82
30	A	85	81	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-3.067	-0.892	-0.002
H2	-2.455	0.550	-0.888
H3	-2.455	0.548	0.889
C4	-2.345	-0.077	-0.000
O5	-1.021	-0.757	-0.001
O6	-0.060	1.352	0.001
C7	0.063	0.118	0.001
H8	1.249	-1.740	0.003
C9	1.337	-0.660	0.001
H10	3.462	-0.528	-0.001
H11	2.527	1.078	-0.003
C12	2.509	-0.009	-0.001

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7996	1.7996	1.0884	2.0502	3.7516	3.2879	4.3978	4.4093	6.5384	5.9304	5.6454
H2	1.7996		1.7774	1.0924	2.1338	2.6778	2.7044	4.4442	4.0778	6.0790	5.0876	5.0738
H3	1.7996	1.7774		1.0924	2.1337	2.6786	2.7045	4.4426	4.0775	6.0796	5.0895	5.0747
C4	1.0884	1.0924	1.0924		1.4887	2.6951	2.4153	3.9596	3.7274	5.8241	5.0071	4.8548
O5	2.0502	2.1338	2.1337	1.4887		2.3177	1.3925	2.4730	2.3595	4.4884	3.9945	3.6087
O6	3.7516	2.6778	2.6786	2.6951	2.3177		1.2401	3.3567	2.4484	3.9917	2.6014	2.9073
C7	3.2879	2.7044	2.7045	2.4153	1.3925	1.2401		2.2036	1.4924	3.4599	2.6451	2.4502
H8	4.3978	4.4442	4.4426	3.9596	2.4730	3.3567	2.2036		1.0836	2.5229	3.0938	2.1409
C9	4.4093	4.0778	4.0775	3.7274	2.3595	2.4484	1.4924	1.0836		2.1291	2.1061	1.3410
H10	6.5384	6.0790	6.0796	5.8241	4.4884	3.9917	3.4599	2.5229	2.1291		1.8579	1.0844
H11	5.9304	5.0876	5.0895	5.0071	3.9945	2.6014	2.6451	3.0938	2.1061	1.8579		1.0871
C12	5.6454	5.0738	5.0747	4.8548	3.6087	2.9073	2.4502	2.1409	1.3410	1.0844	1.0871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	111.214	H1	C4	H3	111.214
H1	C4	O5	104.331	H2	C4	H3	108.889
H2	C4	O5	110.581	H3	C4	O5	110.572
C4	O5	C7	113.876	O5	C7	O6	123.272
O5	C7	C9	109.693	O6	C7	C9	127.035
C7	C9	H8	116.726	C7	C9	C12	119.612
H8	C9	C12	123.662	C9	C12	H10	122.410
C9	C12	H11	119.946	H10	C12	H11	117.644

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

using model chemistry: MP2/3-21G

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	ESP
1	H	0.203	0.109
2	H	0.201	0.082
3	H	0.201	0.082
4	C	-0.303	-0.040
5	O	-0.530	-0.469
6	O	-0.469	-0.493
7	C	0.652	0.892
8	H	0.223	0.204
9	C	-0.266	-0.447
10	H	0.198	0.164
11	H	0.214	0.141
12	C	-0.324	-0.226

	x	y	z	Total
	-0.305	-0.994	0.000	1.040
CHELPG
AIM
ESP	-0.325	-0.975	0.000	1.028

	x	y	z
x	9.421	0.536	-0.002
y	0.536	6.247	-0.003
z	-0.002	-0.003	2.997

<r²>	181.637
(<r²>)^1/2	13.477

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

using model chemistry: MP2/3-21G

States and conformations

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