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	hartrees
Energy at 0K	-267.110810
Energy at 298.15K	-267.115342
Nuclear repulsion energy	161.205616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3607	3587	41.46
2	A'	3172	3155	4.78
3	A'	3119	3102	3.09
4	A'	3083	3066	5.02
5	A'	1733	1723	241.09
6	A'	1627	1618	9.22
7	A'	1411	1403	17.72
8	A'	1322	1314	30.77
9	A'	1278	1271	1.20
10	A'	1163	1156	144.54
11	A'	994	989	92.29
12	A'	802	798	4.31
13	A'	561	558	36.95
14	A'	512	510	6.04
15	A'	270	269	0.68
16	A"	1012	1007	14.65
17	A"	959	953	21.30
18	A"	807	803	26.64
19	A"	597	594	77.26
20	A"	469	467	7.62
21	A"	105	104	0.04

Atom	x (Å)	y (Å)
O1	1.355	0.333
H2	1.768	1.221
O3	-0.469	1.699
C4	0.000	0.572
C5	-0.813	-0.672
H6	-1.887	-0.481
C7	-0.314	-1.918
H8	0.761	-2.100
H9	-0.968	-2.792

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9791	2.2781	1.3754	2.3894	3.3426	2.8022	2.5053	3.8937
H2	0.9791		2.2867	1.8831	3.2006	4.0317	3.7665	3.4709	4.8566
O3	2.2781	2.2867		1.2210	2.3961	2.6007	3.6204	3.9938	4.5187
C4	1.3754	1.8831	1.2210		1.4859	2.1609	2.5093	2.7785	3.5000
C5	2.3894	3.2006	2.3961	1.4859		1.0914	1.3421	2.1256	2.1254
H6	3.3426	4.0317	2.6007	2.1609	1.0914		2.1313	3.1047	2.4876
C7	2.8022	3.7665	3.6204	2.5093	1.3421	2.1313		1.0903	1.0915
H8	2.5053	3.4709	3.9938	2.7785	2.1256	3.1047	1.0903		1.8620
H9	3.8937	4.8566	4.5187	3.5000	2.1254	2.4876	1.0915	1.8620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.549	O1	C4	C5	113.194
H2	O1	C4	104.968	O3	C4	C5	124.256
C4	C5	H6	113.061	C4	C5	C7	124.997
C5	C7	H8	121.473	C5	C7	H9	121.360
H6	C5	C7	121.943	H8	C7	H9	117.167

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.333
2	H	0.279
3	O	-0.316
4	C	0.347
5	C	-0.051
6	H	0.099
7	C	-0.260
8	H	0.123
9	H	0.112

	x	y	z	Total
	0.784	-1.705	0.000	1.876
CHELPG
AIM
ESP

	x	y	z
x	6.053	0.058	0.000
y	0.058	8.664	0.000
z	0.000	0.000	2.967

<r²>	111.289
(<r²>)^1/2	10.549

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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