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	hartrees
Energy at 0K	-267.085896
Energy at 298.15K	-267.090399
HF Energy	-267.085896
Nuclear repulsion energy	160.689063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3536	3507	34.51
2	A'	3181	3155	7.18
3	A'	3128	3102	3.90
4	A'	3095	3070	6.43
5	A'	1737	1723	246.12
6	A'	1641	1628	11.67
7	A'	1426	1414	16.52
8	A'	1331	1320	34.28
9	A'	1289	1278	1.39
10	A'	1174	1165	156.74
11	A'	1004	996	97.47
12	A'	804	798	4.54
13	A'	561	556	38.27
14	A'	513	509	7.02
15	A'	271	269	0.74
16	A"	1004	996	16.86
17	A"	948	940	25.88
18	A"	792	786	33.01
19	A"	605	600	88.58
20	A"	464	460	6.92
21	A"	104	104	0.12

Atom	x (Å)	y (Å)
O1	1.348	0.354
H2	1.775	1.237
O3	-0.498	1.696
C4	0.000	0.578
C5	-0.804	-0.685
H6	-1.882	-0.507
C7	-0.288	-1.929
H8	0.790	-2.104
H9	-0.932	-2.813

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9806	2.2823	1.3667	2.3904	3.3437	2.8091	2.5207	3.9030
H2	0.9806		2.3191	1.8936	3.2170	4.0524	3.7791	3.4830	4.8719
O3	2.2823	2.3191		1.2238	2.4009	2.6025	3.6316	4.0125	4.5303
C4	1.3667	1.8936	1.2238		1.4977	2.1731	2.5240	2.7961	3.5173
C5	2.3904	3.2170	2.4009	1.4977		1.0926	1.3472	2.1345	2.1320
H6	3.3437	4.0524	2.6025	2.1731	1.0926		2.1365	3.1132	2.4939
C7	2.8091	3.7791	3.6316	2.5240	1.3472	2.1365		1.0921	1.0939
H8	2.5207	3.4830	4.0125	2.7961	2.1345	3.1132	1.0921		1.8629
H9	3.9030	4.8719	4.5303	3.5173	2.1320	2.4939	1.0939	1.8629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	123.439	O1	C4	C5	113.054
H2	O1	C4	106.384	O3	C4	C5	123.507
C4	C5	H6	113.131	C4	C5	C7	124.964
C5	C7	H8	121.748	C5	C7	H9	121.356
H6	C5	C7	121.905	H8	C7	H9	116.896

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

using model chemistry: BLYP/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	O	-0.538
2	H	0.386
3	O	-0.442
4	C	0.511
5	C	-0.072
6	H	0.134
7	C	-0.281
8	H	0.160
9	H	0.142

	x	y	z
x	5.796	-0.019	0.000
y	-0.019	8.496	0.000
z	0.000	0.000	2.340

<r²>	111.845
(<r²>)^1/2	10.576

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

using model chemistry: BLYP/6-31G*

States and conformations

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