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	hartrees
Energy at 0K	-266.860730
Energy at 298.15K	-266.865389
HF Energy	-266.860730
Nuclear repulsion energy	162.909051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3765	3578	73.09
2	A'	3296	3132	3.12
3	A'	3246	3084	1.47
4	A'	3202	3043	3.75
5	A'	1870	1777	323.37
6	A'	1726	1640	11.03
7	A'	1472	1399	49.11
8	A'	1403	1333	53.99
9	A'	1320	1254	1.17
10	A'	1239	1177	176.64
11	A'	1051	999	62.34
12	A'	858	815	9.48
13	A'	588	559	44.64
14	A'	536	509	7.97
15	A'	281	267	0.94
16	A"	1039	987	21.98
17	A"	1003	953	33.95
18	A"	838	796	46.90
19	A"	626	595	98.49
20	A"	484	460	10.71
21	A"	110	104	0.13

Atom	x (Å)	y (Å)
O1	1.330	0.338
H2	1.743	1.218
O3	-0.470	1.680
C4	0.000	0.565
C5	-0.808	-0.671
H6	-1.880	-0.495
C7	-0.291	-1.899
H8	0.783	-2.060
H9	-0.929	-2.779

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9715	2.2451	1.3492	2.3648	3.3164	2.7634	2.4599	3.8496
H2	0.9715		2.2603	1.8611	3.1742	4.0070	3.7221	3.4155	4.8074
O3	2.2451	2.2603		1.2106	2.3752	2.5919	3.5839	3.9441	4.4825
C4	1.3492	1.8611	1.2106		1.4764	2.1577	2.4809	2.7384	3.4699
C5	2.3648	3.1742	2.3752	1.4764		1.0857	1.3329	2.1120	2.1114
H6	3.3164	4.0070	2.5919	2.1577	1.0857		2.1204	3.0883	2.4741
C7	2.7634	3.7221	3.5839	2.4809	1.3329	2.1204		1.0857	1.0863
H8	2.4599	3.4155	3.9441	2.7384	2.1120	3.0883	1.0857		1.8563
H9	3.8496	4.8074	4.4825	3.4699	2.1114	2.4741	1.0863	1.8563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.489	O1	C4	C5	113.556
H2	O1	C4	105.472	O3	C4	C5	123.954
C4	C5	H6	113.873	C4	C5	C7	123.964
C5	C7	H8	121.332	C5	C7	H9	121.230
H6	C5	C7	122.163	H8	C7	H9	117.437

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

using model chemistry: PBE1PBE/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	-0.595
2	H	0.428
3	O	-0.475
4	C	0.579
5	C	-0.176
6	H	0.200
7	C	-0.361
8	H	0.210
9	H	0.191

	x	y	z	Total
	0.906	-1.815	0.000	2.028
CHELPG
AIM
ESP

	x	y	z
x	5.415	-0.226	0.000
y	-0.226	8.059	0.000
z	0.000	0.000	2.330

<r²>	109.171
(<r²>)^1/2	10.448

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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