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	hartrees
Energy at 0K	-267.182943
Energy at 298.15K	-267.187618
Nuclear repulsion energy	162.229540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3720	3609	70.99
2	A'	3255	3158	2.96
3	A'	3202	3106	1.73
4	A'	3154	3059	3.56
5	A'	1821	1766	303.86
6	A'	1693	1642	12.74
7	A'	1434	1391	41.11
8	A'	1367	1326	42.32
9	A'	1295	1256	1.66
10	A'	1212	1176	171.34
11	A'	1030	999	68.37
12	A'	839	814	6.87
13	A'	584	566	41.45
14	A'	531	515	7.36
15	A'	282	273	0.73
16	A"	1030	999	16.16
17	A"	995	965	23.94
18	A"	838	812	35.07
19	A"	606	588	84.21
20	A"	484	469	12.06
21	A"	119	115	0.06

Atom	x (Å)	y (Å)
O1	1.338	0.340
H2	1.752	1.222
O3	-0.470	1.686
C4	0.000	0.568
C5	-0.812	-0.673
H6	-1.889	-0.492
C7	-0.297	-1.907
H8	0.784	-2.067
H9	-0.942	-2.789

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9742	2.2544	1.3577	2.3767	3.3327	2.7788	2.4701	3.8715
H2	0.9742		2.2698	1.8699	3.1878	4.0239	3.7399	3.4287	4.8314
O3	2.2544	2.2698		1.2127	2.3832	2.5992	3.5971	3.9568	4.4992
C4	1.3577	1.8699	1.2127		1.4827	2.1659	2.4928	2.7491	3.4863
C5	2.3767	3.1878	2.3832	1.4827		1.0921	1.3376	2.1188	2.1198
H6	3.3327	4.0239	2.5992	2.1659	1.0921		2.1302	3.1020	2.4839
C7	2.7788	3.7399	3.5971	2.4928	1.3376	2.1302		1.0918	1.0927
H8	2.4701	3.4287	3.9568	2.7491	2.1188	3.1020	1.0918		1.8706
H9	3.8715	4.8314	4.4992	3.4863	2.1198	2.4839	1.0927	1.8706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.480	O1	C4	C5	113.527
H2	O1	C4	105.439	O3	C4	C5	123.993
C4	C5	H6	113.671	C4	C5	C7	124.144
C5	C7	H8	121.084	C5	C7	H9	121.111
H6	C5	C7	122.185	H8	C7	H9	117.805

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

using model chemistry: B3LYP/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	O	-0.176
2	H	0.152
3	O	-0.242
4	C	0.174
5	C	-0.068
6	H	0.006
7	C	0.084
8	H	0.036
9	H	0.033

	x	y	z	Total
	0.882	-1.718	0.000	1.931
CHELPG
AIM
ESP

	x	y	z
x	5.737	-0.158	0.000
y	-0.158	8.345	-0.000
z	0.000	-0.000	2.568

<r²>	110.160
(<r²>)^1/2	10.496

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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