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	hartrees
Energy at 0K	-51.311943
Energy at 298.15K	-51.316540
Nuclear repulsion energy	86.997169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3733	3619	55.43
2	A'	3237	3138	7.57
3	A'	3188	3090	3.43
4	A'	3139	3043	7.64
5	A'	1772	1717	353.41
6	A'	1659	1608	17.68
7	A'	1439	1395	24.08
8	A'	1358	1316	39.47
9	A'	1296	1257	1.69
10	A'	1213	1176	202.36
11	A'	1025	993	82.58
12	A'	822	796	7.18
13	A'	575	557	40.85
14	A'	521	505	7.48
15	A'	277	268	0.95
16	A"	1020	988	35.15
17	A"	985	955	30.17
18	A"	811	786	38.11
19	A"	598	580	99.57
20	A"	478	464	13.46
21	A"	112	108	0.08

Atom	x (Å)	y (Å)
O1	1.344	0.303
H2	1.783	1.174
O3	-0.437	1.712
C4	0.000	0.570
C5	-0.859	-0.652
H6	-1.925	-0.438
C7	-0.377	-1.907
H8	0.692	-2.105
H9	-1.049	-2.764

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9753	2.2703	1.3702	2.4004	3.3521	2.8010	2.4940	3.8898
H2	0.9753		2.2838	1.8822	3.2109	4.0434	3.7626	3.4549	4.8502
O3	2.2703	2.2838		1.2217	2.4007	2.6147	3.6189	3.9795	4.5170
C4	1.3702	1.8822	1.2217		1.4938	2.1735	2.5060	2.7631	3.4955
C5	2.4004	3.2109	2.4007	1.4938		1.0881	1.3442	2.1249	2.1205
H6	3.3521	4.0434	2.6147	2.1735	1.0881		2.1341	3.1032	2.4854
C7	2.8010	3.7626	3.6189	2.5060	1.3442	2.1341		1.0878	1.0888
H8	2.4940	3.4549	3.9795	2.7631	2.1249	3.1032	1.0878		1.8620
H9	3.8898	4.8502	4.5170	3.4955	2.1205	2.4854	1.0888	1.8620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.205	O1	C4	C5	113.819
H2	O1	C4	105.490	O3	C4	C5	123.976
C4	C5	H6	113.746	C4	C5	C7	123.939
C5	C7	H8	121.442	C5	C7	H9	120.928
H6	C5	C7	122.314	H8	C7	H9	117.630

All results from a given calculation for C₃H₄O₂ (2-Propenoic acid)

using model chemistry: B3LYP/CEP-121G*

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	O	-0.440
2	H	0.422
3	O	-0.291
4	C	0.209
5	C	-0.054
6	H	0.209
7	C	-0.436
8	H	0.205
9	H	0.176

	x	y	z	Total
	0.774	-1.992	0.000	2.137
CHELPG
AIM
ESP

	x	y	z
x	5.951	-0.163	-0.002
y	-0.163	8.925	0.003
z	-0.002	0.003	3.214

<r²>	91.003
(<r²>)^1/2	9.540

All results from a given calculation for C3H4O2 (2-Propenoic acid)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₃H₄O₂ (2-Propenoic acid)