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	hartrees
Energy at 0K	-50.061434
Energy at 298.15K	-50.066346
Nuclear repulsion energy	87.271249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4013	3662	93.24
2	A'	3417	3118	7.74
3	A'	3373	3078	3.56
4	A'	3303	3014	6.10
5	A'	1877	1712	458.94
6	A'	1771	1616	106.03
7	A'	1562	1425	23.45
8	A'	1472	1343	84.51
9	A'	1416	1292	8.49
10	A'	1282	1170	151.09
11	A'	1114	1016	133.02
12	A'	882	804	3.62
13	A'	612	558	41.98
14	A'	562	513	29.69
15	A'	297	271	1.89
16	A"	1167	1065	38.83
17	A"	1105	1009	49.28
18	A"	887	809	67.85
19	A"	623	568	173.84
20	A"	523	477	32.30
21	A"	137	125	0.11

Atom	x (Å)	y (Å)
O1	1.339	0.285
H2	1.884	1.070
O3	-0.409	1.718
C4	0.000	0.563
C5	-0.873	-0.637
H6	-1.922	-0.410
C7	-0.405	-1.890
H8	0.649	-2.098
H9	-1.079	-2.728

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9554	2.2608	1.3679	2.3970	3.3348	2.7880	2.4810	3.8636
H2	0.9554		2.3831	1.9509	3.2429	4.0839	3.7417	3.4001	4.8171
O3	2.2608	2.3831		1.2252	2.4004	2.6113	3.6082	3.9603	4.4961
C4	1.3679	1.9509	1.2252		1.4844	2.1547	2.4865	2.7394	3.4636
C5	2.3970	3.2429	2.4004	1.4844		1.0732	1.3378	2.1102	2.1009
H6	3.3348	4.0839	2.6113	2.1547	1.0732		2.1195	3.0759	2.4660
C7	2.7880	3.7417	3.6082	2.4865	1.3378	2.1195		1.0744	1.0756
H8	2.4810	3.4001	3.9603	2.7394	2.1102	3.0759	1.0744		1.8399
H9	3.8636	4.8171	4.4961	3.4636	2.1009	2.4660	1.0756	1.8399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	121.250	O1	C4	C5	114.304
H2	O1	C4	113.024	O3	C4	C5	124.447
C4	C5	H6	113.842	C4	C5	C7	123.462
C5	C7	H8	121.661	C5	C7	H9	120.654
H6	C5	C7	122.697	H8	C7	H9	117.685

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

using model chemistry: HF/CEP-121G

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	-0.521
2	H	0.422
3	O	-0.300
4	C	0.237
5	C	-0.073
6	H	0.210
7	C	-0.331
8	H	0.201
9	H	0.155

	x	y	z	Total
	0.889	-2.632	0.000	2.778
CHELPG
AIM
ESP

	x	y	z
x	5.117	-0.599	0.000
y	-0.599	8.650	0.000
z	0.000	0.000	2.849

<r²>	91.093
(<r²>)^1/2	9.544

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

using model chemistry: HF/CEP-121G

States and conformations

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