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	hartrees
Energy at 0K	-306.362951
Energy at 298.15K	-306.369499
Nuclear repulsion energy	228.251292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	3152	1.49
2	A	3221	3096	3.04
3	A	3193	3069	14.11
4	A	3169	3046	3.18
5	A	3150	3027	17.93
6	A	3064	2945	29.20
7	A	1832	1761	181.09
8	A	1724	1657	27.89
9	A	1468	1411	3.51
10	A	1446	1390	73.07
11	A	1442	1386	8.59
12	A	1410	1355	69.73
13	A	1329	1278	155.50
14	A	1236	1189	266.81
15	A	1187	1141	4.86
16	A	1159	1114	0.67
17	A	1066	1024	4.67
18	A	1059	1018	14.48
19	A	1024	984	24.70
20	A	998	959	12.42
21	A	882	847	8.94
22	A	833	800	25.39
23	A	671	645	6.12
24	A	534	513	0.02
25	A	475	456	1.34
26	A	339	326	16.23
27	A	219	210	3.73
28	A	205	197	3.69
29	A	104	100	3.10
30	A	84	81	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	-3.029	-0.878	-0.004
H2	-2.390	0.557	-0.889
H3	-2.393	0.552	0.892
C4	-2.282	-0.079	-0.000
O5	-1.014	-0.729	0.000
O6	-0.063	1.312	0.000
C7	0.041	0.107	0.000
H8	1.244	-1.738	0.000
C9	1.312	-0.650	0.000
H10	3.429	-0.525	-0.000
H11	2.477	1.093	-0.000
C12	2.475	0.001	-0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.8030	1.8028	1.0941	2.0208	3.6862	3.2241	4.3584	4.3473	6.4677	5.8478	5.5732
H2	1.8030		1.7807	1.0981	2.0830	2.6026	2.6276	4.3894	3.9949	5.9856	4.9767	4.9766
H3	1.8028	1.7807		1.0982	2.0830	2.6079	2.6305	4.3897	3.9967	5.9880	4.9807	4.9794
C4	1.0941	1.0981	1.0982		1.4249	2.6179	2.3301	3.8965	3.6392	5.7281	4.9006	4.7568
O5	2.0208	2.0830	2.0830	1.4249		2.2508	1.3457	2.4729	2.3274	4.4474	3.9373	3.5637
O6	3.6862	2.6026	2.6079	2.6179	2.2508		1.2092	3.3185	2.3964	3.9461	2.5498	2.8563
C7	3.2241	2.6276	2.6305	2.3301	1.3457	1.2092		2.2028	1.4799	3.4465	2.6278	2.4357
H8	4.3584	4.3894	4.3897	3.8965	2.4729	3.3185	2.2028		1.0902	2.4998	3.0882	2.1311
C9	4.3473	3.9949	3.9967	3.6392	2.3274	2.3964	1.4799	1.0902		2.1204	2.0964	1.3323
H10	6.4677	5.9856	5.9880	5.7281	4.4474	3.9461	3.4465	2.4998	2.1204		1.8772	1.0900
H11	5.8478	4.9767	4.9807	4.9006	3.9373	2.5498	2.6278	3.0882	2.0964	1.8772		1.0916
C12	5.5732	4.9766	4.9794	4.7568	3.5637	2.8563	2.4357	2.1311	1.3323	1.0900	1.0916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.658	H1	C4	H3	110.640
H1	C4	O5	105.938	H2	C4	H3	108.343
H2	C4	O5	110.637	H3	C4	O5	110.635
C4	O5	C7	114.465	O5	C7	O6	123.435
O5	C7	C9	110.822	O6	C7	C9	125.743
C7	C9	H8	117.171	C7	C9	C12	119.935
H8	C9	C12	122.894	C9	C12	H10	121.858
C9	C12	H11	119.407	H10	C12	H11	118.736

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

using model chemistry: B1B95/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	0.045
2	H	0.050
3	H	0.050
4	C	0.093
5	O	-0.276
6	O	-0.257
7	C	0.238
8	H	0.015
9	C	-0.116
10	H	0.043
11	H	0.049
12	C	0.067

	x	y	z	Total
	-0.137	-1.431	-0.000	1.438
CHELPG
AIM
ESP

	x	y	z
x	10.820	0.501	-0.000
y	0.501	6.890	0.000
z	-0.000	0.000	4.092

<r²>	175.522
(<r²>)^1/2	13.248

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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