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	hartrees
Energy at 0K	-50.177277
Energy at 298.15K	-50.182172
Nuclear repulsion energy	87.853874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4111	3691	125.85
2	A'	3458	3106	11.98
3	A'	3422	3073	4.69
4	A'	3361	3018	15.51
5	A'	2005	1800	614.11
6	A'	1839	1651	19.89
7	A'	1567	1407	51.70
8	A'	1491	1339	76.46
9	A'	1407	1263	3.47
10	A'	1356	1217	222.84
11	A'	1114	1000	55.33
12	A'	908	815	9.54
13	A'	629	565	53.94
14	A'	567	509	8.63
15	A'	300	270	1.52
16	A"	1133	1018	64.87
17	A"	1120	1006	8.51
18	A"	912	819	57.25
19	A"	639	574	117.07
20	A"	533	479	24.02
21	A"	127	114	0.09

Atom	x (Å)	y (Å)
O1	1.318	0.320
H2	1.767	1.163
O3	-0.436	1.692
C4	0.000	0.573
C5	-0.858	-0.655
H6	-1.919	-0.459
C7	-0.352	-1.901
H8	0.712	-2.083
H9	-1.009	-2.761

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9549	2.2265	1.3416	2.3843	3.3289	2.7789	2.4783	3.8612
H2	0.9549		2.2653	1.8626	3.1928	4.0267	3.7253	3.4129	4.8066
O3	2.2265	2.2653		1.2013	2.3846	2.6130	3.5945	3.9457	4.4900
C4	1.3416	1.8626	1.2013		1.4978	2.1787	2.4990	2.7495	3.4833
C5	2.3843	3.1928	2.3846	1.4978		1.0783	1.3455	2.1225	2.1118
H6	3.3289	4.0267	2.6130	2.1787	1.0783		2.1293	3.0913	2.4749
C7	2.7789	3.7253	3.5945	2.4990	1.3455	2.1293		1.0793	1.0823
H8	2.4783	3.4129	3.9457	2.7495	2.1225	3.0913	1.0793		1.8499
H9	3.8612	4.8066	4.4900	3.4833	2.1118	2.4749	1.0823	1.8499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.130	O1	C4	C5	114.108
H2	O1	C4	107.201	O3	C4	C5	123.762
C4	C5	H6	114.524	C4	C5	C7	122.933
C5	C7	H8	121.795	C5	C7	H9	120.499
H6	C5	C7	122.543	H8	C7	H9	117.706

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

using model chemistry: HF/CEP-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	O	-0.449
2	H	0.469
3	O	-0.235
4	C	-0.042
5	C	0.034
6	H	0.299
7	C	-0.502
8	H	0.242
9	H	0.186

	x	y	z	Total
	0.975	-2.333	0.000	2.528
CHELPG
AIM
ESP

	x	y	z
x	4.896	-0.597	0.000
y	-0.597	8.192	0.000
z	0.000	0.000	2.923

<r²>	89.950
(<r²>)^1/2	9.484

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

using model chemistry: HF/CEP-31G*

States and conformations

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