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	hartrees
Energy at 0K	-306.356083
Energy at 298.15K	-306.362676
Nuclear repulsion energy	227.698153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	3139	2.48
2	A	3218	3084	3.35
3	A	3187	3055	16.50
4	A	3176	3044	4.17
5	A	3152	3021	19.53
6	A	3069	2942	30.07
7	A	1829	1753	170.99
8	A	1718	1647	28.97
9	A	1505	1442	7.02
10	A	1491	1429	7.24
11	A	1479	1417	32.65
12	A	1437	1377	75.61
13	A	1338	1282	114.61
14	A	1247	1195	320.34
15	A	1208	1158	15.33
16	A	1178	1129	0.49
17	A	1080	1035	3.57
18	A	1055	1011	13.29
19	A	1029	986	28.21
20	A	998	956	18.34
21	A	880	843	9.85
22	A	824	789	28.59
23	A	671	643	5.08
24	A	531	509	0.18
25	A	476	456	1.34
26	A	338	324	17.34
27	A	220	211	3.91
28	A	203	195	4.24
29	A	125	119	0.14
30	A	100	96	3.22

Atom	x (Å)	y (Å)	z (Å)
H1	3.027	-0.891	-0.001
H2	2.410	0.540	0.888
H3	2.410	0.541	-0.887
C4	2.292	-0.086	-0.000
O5	1.014	-0.726	0.000
O6	0.063	1.323	-0.000
C7	-0.042	0.114	-0.000
H8	-1.241	-1.731	-0.000
C9	-1.314	-0.647	-0.000
H10	-3.427	-0.545	-0.000
H11	-2.511	1.078	0.000
C12	-2.484	-0.008	0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7938	1.7938	1.0899	2.0197	3.6998	3.2296	4.3498	4.3478	6.4638	5.8778	5.5813
H2	1.7938		1.7754	1.0931	2.0835	2.6293	2.6428	4.3904	4.0084	6.0037	5.0299	5.0043
H3	1.7938	1.7754		1.0931	2.0835	2.6282	2.6421	4.3902	4.0079	6.0031	5.0291	5.0037
C4	1.0899	1.0931	1.0931		1.4290	2.6373	2.3425	3.8966	3.6490	5.7376	4.9422	4.7764
O5	2.0197	2.0835	2.0835	1.4290		2.2590	1.3497	2.4686	2.3293	4.4452	3.9601	3.5709
O6	3.6998	2.6293	2.6282	2.6373	2.2590		1.2129	3.3198	2.4030	3.9581	2.5854	2.8733
C7	3.2296	2.6428	2.6421	2.3425	1.3497	1.2129		2.2001	1.4822	3.4489	2.6505	2.4449
H8	4.3498	4.3904	4.3902	3.8966	2.4686	3.3198	2.2001		1.0859	2.4874	3.0822	2.1240
C9	4.3478	4.0084	4.0079	3.6490	2.3293	2.4030	1.4822	1.0859		2.1160	2.0997	1.3331
H10	6.4638	6.0037	6.0031	5.7376	4.4452	3.9581	3.4489	2.4874	2.1160		1.8632	1.0853
H11	5.8778	5.0299	5.0291	4.9422	3.9601	2.5854	2.6505	3.0822	2.0997	1.8632		1.0863
C12	5.5813	5.0043	5.0037	4.7764	3.5709	2.8733	2.4449	2.1240	1.3331	1.0853	1.0863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.510	H1	C4	H3	110.512
H1	C4	O5	105.827	H2	C4	H3	108.599
H2	C4	O5	110.696	H3	C4	O5	110.694
C4	O5	C7	114.893	O5	C7	O6	123.562
O5	C7	C9	110.585	O6	C7	C9	125.853
C7	C9	H8	117.055	C7	C9	C12	120.464
H8	C9	C12	122.482	C9	C12	H10	121.749
C9	C12	H11	120.072	H10	C12	H11	118.179

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

using model chemistry: B3PW91/6-31G**

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	0.144
2	H	0.154
3	H	0.154
4	C	-0.154
5	O	-0.472
6	O	-0.493
7	C	0.607
8	H	0.144
9	C	-0.137
10	H	0.141
11	H	0.164
12	C	-0.254

	x	y	z	Total
	0.097	-1.482	-0.000	1.485
CHELPG
AIM
ESP

<r²>	176.371
(<r²>)^1/2	13.280

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

using model chemistry: B3PW91/6-31G**

States and conformations

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