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	hartrees
Energy at 0K	-51.212609
Energy at 298.15K	-51.217214
Nuclear repulsion energy	85.683485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3677	3561	47.38
2	A'	3278	3175	14.67
3	A'	3222	3120	4.87
4	A'	3167	3067	9.88
5	A'	1708	1654	156.97
6	A'	1631	1579	169.47
7	A'	1443	1398	22.18
8	A'	1347	1304	62.16
9	A'	1311	1270	5.63
10	A'	1167	1130	113.31
11	A'	1005	973	154.81
12	A'	818	792	4.78
13	A'	559	542	33.66
14	A'	515	499	18.61
15	A'	278	269	1.28
16	A"	1045	1012	35.47
17	A"	1043	1010	68.56
18	A"	802	777	31.64
19	A"	582	563	154.44
20	A"	486	470	21.14
21	A"	130	126	0.42

Atom	x (Å)	y (Å)
O1	1.367	0.245
H2	1.907	1.071
O3	-0.390	1.763
C4	0.000	0.569
C5	-0.899	-0.624
H6	-1.964	-0.384
C7	-0.430	-1.910
H8	0.641	-2.119
H9	-1.123	-2.758

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9872	2.3217	1.4046	2.4268	3.3895	2.8058	2.4731	3.9007
H2	0.9872		2.3991	1.9720	3.2785	4.1355	3.7881	3.4325	4.8829
O3	2.3217	2.3991		1.2556	2.4402	2.6616	3.6726	4.0167	4.5794
C4	1.4046	1.9720	1.2556		1.4941	2.1831	2.5161	2.7640	3.5115
C5	2.4268	3.2785	2.4402	1.4941		1.0914	1.3687	2.1470	2.1455
H6	3.3895	4.1355	2.6616	2.1831	1.0914		2.1634	3.1304	2.5184
C7	2.8058	3.7881	3.6726	2.5161	1.3687	2.1634		1.0919	1.0950
H8	2.4731	3.4325	4.0167	2.7640	2.1470	3.1304	1.0919		1.8763
H9	3.9007	4.8829	4.5794	3.5115	2.1455	2.5184	1.0950	1.8763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	121.459	O1	C4	C5	113.660
H2	O1	C4	109.840	O3	C4	C5	124.882
C4	C5	H6	114.300	C4	C5	C7	122.959
C5	C7	H8	121.100	C5	C7	H9	120.721
H6	C5	C7	122.740	H8	C7	H9	118.179

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

using model chemistry: B3LYP/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	-0.328
2	H	0.382
3	O	-0.103
4	C	-0.284
5	C	0.102
6	H	0.305
7	C	-0.524
8	H	0.261
9	H	0.187

	x	y	z	Total
	0.651	-2.385	0.000	2.473
CHELPG
AIM
ESP

	x	y	z
x	5.415	-0.195	-0.001
y	-0.195	8.935	0.001
z	-0.001	0.001	2.660

<r²>	93.024
(<r²>)^1/2	9.645

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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