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	hartrees
Energy at 0K	-306.583870
Energy at 298.15K	-306.590490
HF Energy	-306.583870
Nuclear repulsion energy	227.324783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3130	2.21
2	A	3192	3082	2.87
3	A	3161	3052	15.26
4	A	3150	3041	4.08
5	A	3124	3016	19.47
6	A	3054	2948	28.06
7	A	1779	1718	204.60
8	A	1695	1636	28.89
9	A	1500	1448	7.45
10	A	1486	1435	8.57
11	A	1477	1426	21.15
12	A	1442	1392	60.39
13	A	1333	1287	51.51
14	A	1222	1180	253.95
15	A	1203	1161	189.13
16	A	1174	1134	0.57
17	A	1088	1050	1.77
18	A	1027	991	34.42
19	A	1016	981	17.39
20	A	1010	975	19.81
21	A	867	837	12.33
22	A	826	797	30.09
23	A	670	647	4.44
24	A	528	510	0.00
25	A	475	459	1.68
26	A	340	328	15.51
27	A	223	215	4.78
28	A	199	192	4.78
29	A	136	131	0.27
30	A	96	92	3.22

Atom	x (Å)	y (Å)	z (Å)
H1	3.056	-0.750	0.078
H2	1.933	-0.453	1.422
H3	2.407	0.882	0.340
C4	2.183	-0.180	0.394
O5	1.093	-0.519	-0.480
O6	-0.061	1.367	-0.109
C7	-0.051	0.146	-0.201
H8	-1.105	-1.689	-0.128
C9	-1.198	-0.652	-0.040
H10	-3.227	-0.758	0.361
H11	-2.516	0.901	0.318
C12	-2.401	-0.133	0.232

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7756	1.7759	1.0894	2.0538	3.7724	3.2452	4.2702	4.2562	6.2887	5.8161	5.4938
H2	1.7756		1.7822	1.0919	2.0803	3.1035	2.6320	3.6275	3.4610	5.2766	4.7798	4.5060
H3	1.7759	1.7822		1.0872	2.0885	2.5545	2.6218	4.3774	3.9357	5.8670	4.9225	4.9151
C4	1.0894	1.0919	1.0872		1.4375	2.7714	2.3342	3.6546	3.4405	5.4399	4.8218	4.5868
O5	2.0538	2.0803	2.0885	1.4375		2.2420	1.3522	2.5148	2.3365	4.4071	3.9595	3.5868
O6	3.7724	3.1035	2.5545	2.7714	2.2420		1.2247	3.2297	2.3183	3.8412	2.5348	2.8008
C7	3.2452	2.6320	2.6218	2.3342	1.3522	1.2247		2.1175	1.4065	3.3491	2.6298	2.4061
H8	4.2702	3.6275	4.3774	3.6546	2.5148	3.2297	2.1175		1.0448	2.3682	2.9835	2.0569
C9	4.2562	3.4610	3.9357	3.4405	2.3365	2.3183	1.4065	1.0448		2.0706	2.0686	1.3384
H10	6.2887	5.2766	5.8670	5.4399	4.4071	3.8412	3.3491	2.3682	2.0706		1.8052	1.0427
H11	5.8161	4.7798	4.9225	4.8218	3.9595	2.5348	2.6298	2.9835	2.0686	1.8052		1.0447
C12	5.4938	4.5060	4.9151	4.5868	3.5868	2.8008	2.4061	2.0569	1.3384	1.0427	1.0447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.975	H1	C4	H3	109.356
H1	C4	O5	107.944	H2	C4	H3	109.742
H2	C4	O5	109.911	H3	C4	O5	110.870
C4	O5	C7	113.554	O5	C7	O6	120.847
O5	C7	C9	115.750	O6	C7	C9	123.401
C7	C9	H8	118.751	C7	C9	C12	122.443
H8	C9	C12	118.805	C9	C12	H10	120.317
C9	C12	H11	119.958	H10	C12	H11	119.726

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

using model chemistry: B3LYP/TZVP

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	0.132
2	H	0.133
3	H	0.133
4	C	-0.175
5	O	-0.217
6	O	-0.334
7	C	0.260
8	H	0.150
9	C	-0.163
10	H	0.128
11	H	0.149
12	C	-0.196

	x	y	z	Total
	0.125	-1.564	0.000	1.569
CHELPG
AIM
ESP

	x	y	z
x	11.393	-0.560	-0.000
y	-0.560	7.523	0.000
z	-0.000	0.000	5.212

<r²>	178.189
(<r²>)^1/2	13.349

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

using model chemistry: B3LYP/TZVP

States and conformations

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