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	hartrees
Energy at 0K	-267.169984
Energy at 298.15K	-267.174629
Nuclear repulsion energy	162.340856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3620	63.18
2	A'	3264	3136	4.27
3	A'	3214	3088	2.09
4	A'	3170	3046	3.90
5	A'	1828	1757	302.49
6	A'	1703	1636	10.67
7	A'	1458	1401	32.89
8	A'	1380	1326	55.49
9	A'	1314	1262	1.42
10	A'	1214	1167	172.99
11	A'	1039	999	75.85
12	A'	841	808	7.07
13	A'	583	561	42.48
14	A'	532	511	8.00
15	A'	281	270	0.85
16	A"	1034	994	17.87
17	A"	997	958	27.56
18	A"	826	794	40.63
19	A"	613	588	95.43
20	A"	481	462	9.79
21	A"	111	106	0.09

Atom	x (Å)	y (Å)
O1	1.339	0.341
H2	1.751	1.221
O3	-0.472	1.685
C4	0.000	0.566
C5	-0.810	-0.673
H6	-1.880	-0.494
C7	-0.298	-1.906
H8	0.774	-2.074
H9	-0.940	-2.781

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9714	2.2556	1.3582	2.3765	3.3260	2.7805	2.4802	3.8661
H2	0.9714		2.2713	1.8697	3.1854	4.0159	3.7387	3.4365	4.8230
O3	2.2556	2.2713		1.2145	2.3824	2.5943	3.5954	3.9598	4.4908
C4	1.3582	1.8697	1.2145		1.4804	2.1583	2.4901	2.7508	3.4769
C5	2.3765	3.1854	2.3824	1.4804		1.0852	1.3348	2.1138	2.1120
H6	3.3260	4.0159	2.5943	2.1583	1.0852		2.1205	3.0883	2.4727
C7	2.7805	3.7387	3.5954	2.4901	1.3348	2.1205		1.0847	1.0856
H8	2.4802	3.4365	3.9598	2.7508	2.1138	3.0883	1.0847		1.8543
H9	3.8661	4.8230	4.4908	3.4769	2.1120	2.4727	1.0856	1.8543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.409	O1	C4	C5	113.624
H2	O1	C4	105.553	O3	C4	C5	123.967
C4	C5	H6	113.649	C4	C5	C7	124.299
C5	C7	H8	121.429	C5	C7	H9	121.181
H6	C5	C7	122.052	H8	C7	H9	117.390

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

using model chemistry: B3LYP/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	-0.498
2	H	0.323
3	O	-0.470
4	C	0.562
5	C	-0.079
6	H	0.118
7	C	-0.210
8	H	0.137
9	H	0.118

	x	y	z	Total
	0.872	-1.817	0.000	2.016
CHELPG
AIM
ESP

	x	y	z
x	5.533	-0.173	0.000
y	-0.173	8.197	-0.000
z	0.000	-0.000	2.359

<r²>	109.938
(<r²>)^1/2	10.485

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

using model chemistry: B3LYP/6-31G**

States and conformations

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