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	hartrees
Energy at 0K	-304.713350
Energy at 298.15K	-304.720298
Nuclear repulsion energy	230.181011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3403	3081	3.53
2	A	3360	3042	3.97
3	A	3310	2997	7.01
4	A	3301	2989	27.36
5	A	3285	2974	28.57
6	A	3204	2901	36.93
7	A	1983	1795	253.79
8	A	1849	1674	48.30
9	A	1625	1471	3.60
10	A	1612	1460	5.96
11	A	1612	1460	38.58
12	A	1555	1408	118.59
13	A	1447	1310	203.57
14	A	1368	1239	369.84
15	A	1325	1200	51.27
16	A	1292	1170	3.14
17	A	1165	1055	1.79
18	A	1142	1034	24.74
19	A	1135	1027	19.97
20	A	1126	1019	21.57
21	A	949	859	10.30
22	A	935	847	41.35
23	A	725	657	10.24
24	A	582	527	0.45
25	A	505	457	2.44
26	A	369	335	18.39
27	A	239	216	4.71
28	A	203	184	4.13
29	A	159	144	0.59
30	A	95	86	3.10

Atom	x (Å)	y (Å)	z (Å)
H1	-2.996	-0.908	-0.002
H2	-2.417	0.520	-0.880
H3	-2.418	0.517	0.882
C4	-2.284	-0.095	-0.000
O5	-1.006	-0.695	0.000
O6	-0.056	1.301	-0.000
C7	0.035	0.120	-0.000
H8	1.236	-1.713	-0.000
C9	1.312	-0.641	-0.000
H10	3.400	-0.547	0.000
H11	2.506	1.062	0.000
C12	2.467	-0.012	0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7739	1.7739	1.0803	2.0015	3.6771	3.2002	4.3079	4.3161	6.4058	5.8438	5.5361
H2	1.7739		1.7618	1.0820	2.0598	2.6377	2.6355	4.3710	4.0037	5.9791	5.0302	4.9915
H3	1.7739	1.7618		1.0820	2.0598	2.6403	2.6370	4.3713	4.0046	5.9802	5.0321	4.9928
C4	1.0803	1.0820	1.0820		1.4124	2.6294	2.3292	3.8746	3.6378	5.7023	4.9282	4.7526
O5	2.0015	2.0598	2.0598	1.4124		2.2100	1.3215	2.4622	2.3184	4.4080	3.9265	3.5395
O6	3.6771	2.6377	2.6403	2.6294	2.2100		1.1844	3.2788	2.3756	3.9190	2.5731	2.8446
C7	3.2002	2.6355	2.6370	2.3292	1.3215	1.1844		2.1912	1.4868	3.4305	2.6446	2.4361
H8	4.3079	4.3710	4.3713	3.8746	2.4622	3.2788	2.1912		1.0740	2.4574	3.0512	2.0992
C9	4.3161	4.0037	4.0046	3.6378	2.3184	2.3756	1.4868	1.0740		2.0899	2.0799	1.3154
H10	6.4058	5.9791	5.9802	5.7023	4.4080	3.9190	3.4305	2.4574	2.0899		1.8408	1.0751
H11	5.8438	5.0302	5.0321	4.9282	3.9265	2.5731	2.6446	3.0512	2.0799	1.8408		1.0748
C12	5.5361	4.9915	4.9928	4.7526	3.5395	2.8446	2.4361	2.0992	1.3154	1.0751	1.0748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	110.249	H1	C4	H3	110.243
H1	C4	O5	106.055	H2	C4	H3	109.005
H2	C4	O5	110.635	H3	C4	O5	110.633
C4	O5	C7	116.815	O5	C7	O6	123.657
O5	C7	C9	111.151	O6	C7	C9	125.192
C7	C9	H8	116.743	C7	C9	C12	120.642
H8	C9	C12	122.615	C9	C12	H10	121.585
C9	C12	H11	120.625	H10	C12	H11	117.790

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

using model chemistry: HF/6-31G(2df,p)

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	0.155
2	H	0.156
3	H	0.156
4	C	-0.193
5	O	-0.425
6	O	-0.483
7	C	0.611
8	H	0.166
9	C	-0.190
10	H	0.168
11	H	0.191
12	C	-0.312

	x	y	z	Total
	0.042	-1.644	-0.001	1.645
CHELPG
AIM
ESP

	x	y	z
x	9.806	0.554	0.000
y	0.554	6.543	0.000
z	0.000	0.000	4.267

<r²>	174.351
(<r²>)^1/2	13.204

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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