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	hartrees
Energy at 0K	-267.159839
Energy at 298.15K	-267.164482
Nuclear repulsion energy	162.274798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3698	3542	59.06
2	A'	3267	3130	4.95
3	A'	3216	3081	2.54
4	A'	3178	3045	4.72
5	A'	1829	1752	304.66
6	A'	1706	1634	11.15
7	A'	1468	1406	28.49
8	A'	1387	1328	51.69
9	A'	1323	1267	1.39
10	A'	1225	1174	178.50
11	A'	1045	1001	77.32
12	A'	842	807	6.99
13	A'	584	559	42.63
14	A'	533	510	7.85
15	A'	281	269	0.89
16	A"	1037	993	19.64
17	A"	996	954	28.00
18	A"	827	792	42.41
19	A"	621	594	97.38
20	A"	482	462	9.00
21	A"	114	109	0.10

Atom	x (Å)	y (Å)
O1	1.340	0.341
H2	1.753	1.225
O3	-0.472	1.685
C4	0.000	0.566
C5	-0.809	-0.673
H6	-1.880	-0.493
C7	-0.298	-1.907
H8	0.774	-2.078
H9	-0.942	-2.782

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9750	2.2560	1.3586	2.3767	3.3264	2.7820	2.4847	3.8683
H2	0.9750		2.2719	1.8723	3.1884	4.0183	3.7437	3.4448	4.8288
O3	2.2560	2.2719		1.2147	2.3825	2.5937	3.5965	3.9640	4.4922
C4	1.3586	1.8723	1.2147		1.4802	2.1579	2.4910	2.7548	3.4783
C5	2.3767	3.1884	2.3825	1.4802		1.0858	1.3354	2.1162	2.1132
H6	3.3264	4.0183	2.5937	2.1579	1.0858		2.1215	3.0908	2.4741
C7	2.7820	3.7437	3.5965	2.4910	1.3354	2.1215		1.0854	1.0863
H8	2.4847	3.4448	3.9640	2.7548	2.1162	3.0908	1.0854		1.8543
H9	3.8683	4.8288	4.4922	3.4783	2.1132	2.4741	1.0863	1.8543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.393	O1	C4	C5	113.628
H2	O1	C4	105.517	O3	C4	C5	123.978
C4	C5	H6	113.593	C4	C5	C7	124.358
C5	C7	H8	121.554	C5	C7	H9	121.186
H6	C5	C7	122.049	H8	C7	H9	117.260

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

using model chemistry: B3LYPultrafine/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	-0.580
2	H	0.411
3	O	-0.470
4	C	0.562
5	C	-0.118
6	H	0.161
7	C	-0.310
8	H	0.181
9	H	0.161

	x	y	z	Total
	0.860	-1.813	0.000	2.006
CHELPG
AIM
ESP

	x	y	z
x	5.494	-0.172	0.000
y	-0.172	8.157	0.000
z	0.000	0.000	2.313

<r²>	110.018
(<r²>)^1/2	10.489

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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