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	hartrees
Energy at 0K	-306.150208
Energy at 298.15K	-306.156827
HF Energy	-305.863564
Nuclear repulsion energy	227.198857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3301	3133	3.51
2	A	3244	3080	3.73
3	A	3222	3059	17.38
4	A	3207	3044	3.85
5	A	3191	3029	20.43
6	A	3109	2951	28.34
7	A	1805	1714	155.89
8	A	1717	1630	27.38
9	A	1545	1466	7.61
10	A	1534	1456	5.70
11	A	1510	1433	15.89
12	A	1469	1394	69.67
13	A	1353	1285	79.89
14	A	1255	1191	356.58
15	A	1228	1166	39.06
16	A	1198	1137	0.95
17	A	1099	1043	3.21
18	A	1044	991	18.69
19	A	1035	982	29.62
20	A	993	943	16.09
21	A	878	833	9.98
22	A	816	775	27.90
23	A	673	639	5.59
24	A	532	505	0.33
25	A	478	454	1.34
26	A	346	328	17.11
27	A	225	213	3.86
28	A	201	191	4.57
29	A	141	134	0.23
30	A	97	92	2.95

Atom	x (Å)	y (Å)	z (Å)
H1	3.053	-0.739	0.097
H2	1.913	-0.442	1.428
H3	2.386	0.891	0.342
C4	2.172	-0.174	0.401
O5	1.098	-0.527	-0.483
O6	-0.058	1.367	-0.114
C7	-0.046	0.141	-0.205
H8	-1.108	-1.697	-0.123
C9	-1.197	-0.657	-0.039
H10	-3.232	-0.744	0.367
H11	-2.504	0.912	0.316
C12	-2.399	-0.127	0.234

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7778	1.7788	1.0903	2.0510	3.7631	3.2364	4.2759	4.2530	6.2907	5.8016	5.4884
H2	1.7778		1.7832	1.0926	2.0793	3.0874	2.6159	3.6204	3.4448	5.2613	4.7516	4.4851
H3	1.7788	1.7832		1.0879	2.0857	2.5310	2.6031	4.3727	3.9212	5.8503	4.8899	4.8928
C4	1.0903	1.0926	1.0879		1.4353	2.7590	2.3210	3.6542	3.4315	5.4336	4.8012	4.5743
O5	2.0510	2.0793	2.0857	1.4353		2.2488	1.3536	2.5226	2.3406	4.4171	3.9597	3.5917
O6	3.7631	3.0874	2.5310	2.7590	2.2488		1.2291	3.2384	2.3235	3.8411	2.5248	2.7982
C7	3.2364	2.6159	2.6031	2.3210	1.3536	1.2291		2.1240	1.4099	3.3547	2.6277	2.4080
H8	4.2759	3.6204	4.3727	3.6542	2.5226	3.2384	2.1240		1.0467	2.3787	2.9909	2.0639
C9	4.2530	3.4448	3.9212	3.4315	2.3406	2.3235	1.4099	1.0467		2.0767	2.0728	1.3422
H10	6.2907	5.2613	5.8503	5.4336	4.4171	3.8411	3.3547	2.3787	2.0767		1.8086	1.0447
H11	5.8016	4.7516	4.8899	4.8012	3.9597	2.5248	2.6277	2.9909	2.0728	1.8086		1.0466
C12	5.4884	4.4851	4.8928	4.5743	3.5917	2.7982	2.4080	2.0639	1.3422	1.0447	1.0466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	109.063	H1	C4	H3	109.499
H1	C4	O5	107.821	H2	C4	H3	109.726
H2	C4	O5	109.938	H3	C4	O5	110.754
C4	O5	C7	112.625	O5	C7	O6	121.013
O5	C7	C9	115.747	O6	C7	C9	123.239
C7	C9	H8	118.928	C7	C9	C12	122.058
H8	C9	C12	119.012	C9	C12	H10	120.410
C9	C12	H11	119.876	H10	C12	H11	119.715

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

using model chemistry: B2PLYP/6-31G*

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	0.173
2	H	0.179
3	H	0.179
4	C	-0.206
5	O	-0.537
6	O	-0.539
7	C	0.691
8	H	0.185
9	C	-0.184
10	H	0.177
11	H	0.203
12	C	-0.320

	x	y	z
x	10.272	-0.516	-0.000
y	-0.516	6.680	0.000
z	-0.000	0.000	3.736

<r²>	177.129
(<r²>)^1/2	13.309

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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