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	hartrees
Energy at 0K	-267.175519
Energy at 298.15K	-267.180059
Nuclear repulsion energy	161.118088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3618	3604	46.93
2	A'	3159	3147	6.01
3	A'	3108	3096	3.09
4	A'	3070	3058	6.59
5	A'	1719	1712	270.40
6	A'	1622	1616	13.64
7	A'	1406	1400	16.86
8	A'	1313	1307	26.23
9	A'	1277	1272	2.30
10	A'	1160	1156	159.78
11	A'	993	989	111.90
12	A'	796	793	5.50
13	A'	566	564	38.19
14	A'	515	513	6.49
15	A'	274	273	0.59
16	A"	1003	999	21.10
17	A"	957	954	30.48
18	A"	801	798	34.21
19	A"	593	591	82.99
20	A"	466	464	11.14
21	A"	104	104	0.11

Atom	x (Å)	y (Å)
O1	1.357	0.336
H2	1.773	1.222
O3	-0.470	1.698
C4	0.000	0.571
C5	-0.816	-0.673
H6	-1.890	-0.485
C7	-0.314	-1.918
H8	0.761	-2.096
H9	-0.968	-2.790

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9788	2.2791	1.3776	2.3958	3.3490	2.8055	2.5034	3.8960
H2	0.9788		2.2929	1.8887	3.2084	4.0410	3.7699	3.4684	4.8591
O3	2.2791	2.2929		1.2208	2.3967	2.6044	3.6194	3.9885	4.5159
C4	1.3776	1.8887	1.2208		1.4881	2.1648	2.5089	2.7735	3.4981
C5	2.3958	3.2084	2.3967	1.4881		1.0903	1.3419	2.1234	2.1223
H6	3.3490	4.0410	2.6044	2.1648	1.0903		2.1298	3.1016	2.4824
C7	2.8055	3.7699	3.6194	2.5089	1.3419	2.1298		1.0894	1.0905
H8	2.5034	3.4684	3.9885	2.7735	2.1234	3.1016	1.0894		1.8634
H9	3.8960	4.8591	4.5159	3.4981	2.1223	2.4824	1.0905	1.8634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.474	O1	C4	C5	113.388
H2	O1	C4	105.295	O3	C4	C5	124.138
C4	C5	H6	113.292	C4	C5	C7	124.799
C5	C7	H8	121.361	C5	C7	H9	121.160
H6	C5	C7	121.909	H8	C7	H9	117.479

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

using model chemistry: BLYP/6-311G**

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	-0.311
2	H	0.240
3	O	-0.304
4	C	0.318
5	C	-0.172
6	H	0.119
7	C	-0.127
8	H	0.124
9	H	0.115

	x	y	z	Total
	0.778	-1.734	0.000	1.900
CHELPG
AIM
ESP

	x	y	z
x	6.123	-0.036	0.000
y	-0.036	8.833	0.000
z	0.000	0.000	2.933

<r²>	111.763
(<r²>)^1/2	10.572

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

using model chemistry: BLYP/6-311G**

States and conformations

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