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	hartrees
Energy at 0K	-304.680672
Energy at 298.15K	-304.687611
HF Energy	-304.680672
Nuclear repulsion energy	229.744123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3443	3094	4.60
2	A	3397	3052	4.32
3	A	3352	3012	8.93
4	A	3349	3009	29.55
5	A	3332	2994	31.79
6	A	3252	2922	37.55
7	A	1997	1794	269.45
8	A	1864	1675	54.44
9	A	1649	1482	5.91
10	A	1643	1476	4.06
11	A	1634	1468	27.54
12	A	1577	1417	123.50
13	A	1464	1315	223.32
14	A	1384	1244	388.66
15	A	1337	1201	38.62
16	A	1299	1167	3.71
17	A	1181	1061	3.32
18	A	1147	1030	33.64
19	A	1139	1024	23.45
20	A	1124	1010	23.97
21	A	957	859	11.68
22	A	920	827	51.49
23	A	730	656	10.12
24	A	578	519	0.89
25	A	508	456	2.14
26	A	370	333	19.49
27	A	240	215	5.36
28	A	205	184	4.92
29	A	164	147	0.75
30	A	96	87	3.77

Atom	x (Å)	y (Å)	z (Å)
H1	-2.998	-0.908	-0.002
H2	-2.420	0.520	-0.879
H3	-2.422	0.515	0.883
C4	-2.290	-0.094	0.000
O5	-1.008	-0.696	0.000
O6	-0.055	1.305	-0.000
C7	0.037	0.118	-0.001
H8	1.238	-1.714	-0.001
C9	1.313	-0.643	-0.000
H10	3.402	-0.549	0.001
H11	2.515	1.061	0.001
C12	2.471	-0.013	0.001

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7724	1.7723	1.0787	2.0007	3.6818	3.2030	4.3121	4.3185	6.4101	5.8536	5.5418
H2	1.7724		1.7618	1.0804	2.0603	2.6422	2.6396	4.3754	4.0069	5.9845	5.0417	4.9980
H3	1.7723	1.7618		1.0804	2.0604	2.6466	2.6424	4.3758	4.0084	5.9859	5.0443	4.9999
C4	1.0787	1.0804	1.0804		1.4160	2.6365	2.3360	3.8823	3.6440	5.7103	4.9415	4.7618
O5	2.0007	2.0603	2.0604	1.4160		2.2165	1.3245	2.4664	2.3215	4.4130	3.9369	3.5461
O6	3.6818	2.6422	2.6466	2.6365	2.2165		1.1905	3.2842	2.3798	3.9230	2.5814	2.8491
C7	3.2030	2.6396	2.6424	2.3360	1.3245	1.1905		2.1908	1.4855	3.4312	2.6516	2.4382
H8	4.3121	4.3754	4.3758	3.8823	2.4664	3.2842	2.1908		1.0738	2.4576	3.0544	2.1013
C9	4.3185	4.0069	4.0084	3.6440	2.3215	2.3798	1.4855	1.0738		2.0918	2.0851	1.3190
H10	6.4101	5.9845	5.9859	5.7103	4.4130	3.9230	3.4312	2.4576	2.0918		1.8384	1.0746
H11	5.8536	5.0417	5.0443	4.9415	3.9369	2.5814	2.6516	3.0544	2.0851	1.8384		1.0742
C12	5.5418	4.9980	4.9999	4.7618	3.5461	2.8491	2.4382	2.1013	1.3190	1.0746	1.0742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.344	H1	C4	H3	110.335
H1	C4	O5	105.849	H2	C4	H3	109.237
H2	C4	O5	110.520	H3	C4	O5	110.522
C4	O5	C7	116.909	O5	C7	O6	123.511
O5	C7	C9	111.282	O6	C7	C9	125.207
C7	C9	H8	116.828	C7	C9	C12	120.659
H8	C9	C12	122.512	C9	C12	H10	121.493
C9	C12	H11	120.869	H10	C12	H11	117.637

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

using model chemistry: HF/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	0.184
2	H	0.184
3	H	0.184
4	C	-0.186
5	O	-0.618
6	O	-0.585
7	C	0.792
8	H	0.220
9	C	-0.257
10	H	0.198
11	H	0.228
12	C	-0.344

	x	y	z	Total
	-0.056	-1.636	0.000	1.637
CHELPG	0.075	-1.653	-0.001	1.655
AIM
ESP	0.035	-1.632	-0.001	1.632

	x	y	z
x	9.352	-0.629	0.004
y	-0.629	6.321	-0.003
z	0.004	-0.003	3.653

<r²>	174.976
(<r²>)^1/2	13.228

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

using model chemistry: HF/6-31G*

States and conformations

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