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	hartrees
Energy at 0K	-306.102770
Energy at 298.15K	-306.109194
Nuclear repulsion energy	225.958614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3146	3.69
2	A	3136	3084	5.26
3	A	3117	3065	16.43
4	A	3105	3054	4.26
5	A	3076	3025	19.60
6	A	3000	2951	29.28
7	A	1755	1726	140.69
8	A	1662	1635	22.07
9	A	1474	1450	7.76
10	A	1459	1435	7.10
11	A	1437	1413	18.44
12	A	1402	1379	53.36
13	A	1298	1276	53.73
14	A	1187	1167	280.30
15	A	1169	1149	57.00
16	A	1142	1123	0.21
17	A	1052	1035	3.35
18	A	1012	996	14.90
19	A	996	980	23.71
20	A	944	929	20.02
21	A	846	832	9.01
22	A	787	774	22.27
23	A	647	637	4.09
24	A	514	506	0.10
25	A	463	455	1.17
26	A	329	324	15.98
27	A	215	211	3.38
28	A	202	199	3.77
29	A	113	112	0.26
30	A	97	96	2.83

Atom	x (Å)	y (Å)	z (Å)
H1	-3.047	-0.893	-0.003
H2	-2.415	0.551	-0.894
H3	-2.417	0.547	0.896
C4	-2.304	-0.085	-0.000
O5	-1.021	-0.740	0.000
O6	-0.066	1.337	0.000
C7	0.044	0.117	0.000
H8	1.242	-1.741	-0.000
C9	1.318	-0.649	0.000
H10	3.449	-0.553	-0.000
H11	2.531	1.084	-0.000
C12	2.500	-0.010	-0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.8107	1.8106	1.0985	2.0323	3.7235	3.2527	4.3727	4.3722	6.5057	5.9182	5.6169
H2	1.8107		1.7898	1.1021	2.1001	2.6339	2.6528	4.4080	4.0220	6.0341	5.0542	5.0270
H3	1.8106	1.7898		1.1022	2.1000	2.6379	2.6549	4.4082	4.0234	6.0359	5.0573	5.0291
C4	1.0985	1.1021	1.1022		1.4409	2.6515	2.3570	3.9141	3.6656	5.7723	4.9738	4.8042
O5	2.0323	2.1001	2.1000	1.4409		2.2864	1.3674	2.4747	2.3406	4.4742	3.9928	3.5955
O6	3.7235	2.6339	2.6379	2.6515	2.2864		1.2250	3.3448	2.4208	3.9909	2.6086	2.8977
C7	3.2527	2.6528	2.6549	2.3570	1.3674	1.2250		2.2110	1.4863	3.4702	2.6677	2.4586
H8	4.3727	4.4080	4.4082	3.9141	2.4747	3.3448	2.2110		1.0947	2.5069	3.1055	2.1396
C9	4.3722	4.0220	4.0234	3.6656	2.3406	2.4208	1.4863	1.0947		2.1336	2.1156	1.3435
H10	6.5057	6.0341	6.0359	5.7723	4.4742	3.9909	3.4702	2.5069	2.1336		1.8772	1.0937
H11	5.9182	5.0542	5.0573	4.9738	3.9928	2.6086	2.6677	3.1055	2.1156	1.8772		1.0949
C12	5.6169	5.0270	5.0291	4.8042	3.5955	2.8977	2.4586	2.1396	1.3435	1.0937	1.0949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.735	H1	C4	H3	110.724
H1	C4	O5	105.529	H2	C4	H3	108.575
H2	C4	O5	110.639	H3	C4	O5	110.635
C4	O5	C7	114.104	O5	C7	O6	123.666
O5	C7	C9	110.138	O6	C7	C9	126.196
C7	C9	H8	117.071	C7	C9	C12	120.558
H8	C9	C12	122.371	C9	C12	H10	121.860
C9	C12	H11	120.024	H10	C12	H11	118.116

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

using model chemistry: PBEPBEultrafine/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	0.176
2	H	0.184
3	H	0.183
4	C	-0.279
5	O	-0.412
6	O	-0.455
7	C	0.551
8	H	0.161
9	C	-0.136
10	H	0.166
11	H	0.186
12	C	-0.324

	x	y	z
x	11.219	0.462	-0.001
y	0.462	6.910	0.000
z	-0.001	0.000	3.857

<r²>	178.519
(<r²>)^1/2	13.361

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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