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	hartrees
Energy at 0K	-306.368700
Energy at 298.15K	-306.375304
Nuclear repulsion energy	227.503943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3269	3155	1.32
2	A	3209	3097	3.22
3	A	3184	3072	13.64
4	A	3161	3050	3.66
5	A	3143	3033	17.90
6	A	3056	2949	30.79
7	A	1821	1757	180.19
8	A	1712	1652	27.47
9	A	1469	1417	4.75
10	A	1451	1400	48.95
11	A	1449	1399	8.30
12	A	1409	1359	81.30
13	A	1322	1276	125.25
14	A	1232	1189	300.14
15	A	1192	1150	8.98
16	A	1159	1119	0.52
17	A	1067	1030	3.90
18	A	1051	1014	13.92
19	A	1023	988	25.15
20	A	995	960	14.37
21	A	876	845	9.21
22	A	831	802	25.63
23	A	668	644	5.45
24	A	532	513	0.01
25	A	474	457	1.45
26	A	338	326	16.44
27	A	219	211	3.37
28	A	204	197	3.67
29	A	122	118	0.19
30	A	103	99	3.21

Atom	x (Å)	y (Å)	z (Å)
H1	-3.031	-0.898	0.000
H2	-2.414	0.544	-0.893
H3	-2.414	0.544	0.893
C4	-2.292	-0.087	0.000
O5	-1.014	-0.725	-0.000
O6	-0.062	1.322	-0.000
C7	0.042	0.116	-0.000
H8	1.238	-1.737	-0.000
C9	1.313	-0.648	-0.000
H10	3.434	-0.550	0.000
H11	2.510	1.084	0.000
C12	2.486	-0.009	0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.8045	1.8045	1.0963	2.0235	3.7068	3.2350	4.3503	4.3512	6.4742	5.8846	5.5879
H2	1.8045		1.7857	1.1001	2.0895	2.6332	2.6477	4.3975	4.0138	6.0165	5.0336	5.0114
H3	1.8045	1.7857		1.1001	2.0894	2.6329	2.6475	4.3973	4.0135	6.0161	5.0332	5.0110
C4	1.0963	1.1001	1.1001		1.4283	2.6383	2.3428	3.8970	3.6492	5.7455	4.9435	4.7792
O5	2.0235	2.0895	2.0894	1.4283		2.2580	1.3498	2.4694	2.3292	4.4522	3.9619	3.5731
O6	3.7068	2.6332	2.6329	2.6383	2.2580		1.2112	3.3245	2.4028	3.9665	2.5835	2.8750
C7	3.2350	2.6477	2.6475	2.3428	1.3498	1.2112		2.2057	1.4833	3.4575	2.6518	2.4477
H8	4.3503	4.3975	4.3973	3.8970	2.4694	3.3245	2.2057		1.0924	2.4966	3.0952	2.1322
C9	4.3512	4.0138	4.0135	3.6492	2.3292	2.4028	1.4833	1.0924		2.1231	2.1051	1.3354
H10	6.4742	6.0165	6.0161	5.7455	4.4522	3.9665	3.4575	2.4966	2.1231		1.8778	1.0921
H11	5.8846	5.0336	5.0332	4.9435	3.9619	2.5835	2.6518	3.0952	2.1051	1.8778		1.0932
C12	5.5879	5.0114	5.0110	4.7792	3.5731	2.8750	2.4477	2.1322	1.3354	1.0921	1.0932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.482	H1	C4	H3	110.483
H1	C4	O5	105.799	H2	C4	H3	108.499
H2	C4	O5	110.791	H3	C4	O5	110.788
C4	O5	C7	114.953	O5	C7	O6	123.604
O5	C7	C9	110.508	O6	C7	C9	125.889
C7	C9	H8	117.006	C7	C9	C12	120.447
H8	C9	C12	122.547	C9	C12	H10	121.677
C9	C12	H11	119.847	H10	C12	H11	118.476

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

using model chemistry: B3PW91/cc-pVDZ

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	0.056
2	H	0.060
3	H	0.060
4	C	0.061
5	O	-0.278
6	O	-0.262
7	C	0.250
8	H	0.029
9	C	-0.131
10	H	0.056
11	H	0.062
12	C	0.037

	x	y	z	Total
	-0.147	-1.458	0.000	1.466
CHELPG
AIM
ESP

<r²>	176.783
(<r²>)^1/2	13.296

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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