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	hartrees
Energy at 0K	-267.072240
Energy at 298.15K	-267.076876
HF Energy	-267.072240
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3802	3606	77.05
2	A'	3295	3125	3.55
3	A'	3251	3084	1.98
4	A'	3200	3035	4.81
5	A'	1884	1787	337.75
6	A'	1740	1650	12.04
7	A'	1479	1403	44.22
8	A'	1411	1338	58.16
9	A'	1337	1268	1.15
10	A'	1249	1185	183.84
11	A'	1062	1008	62.15
12	A'	856	812	10.03
13	A'	593	563	44.69
14	A'	540	512	8.20
15	A'	288	274	1.06
16	A"	1034	981	5.57
17	A"	1012	960	52.29
18	A"	839	796	47.69
19	A"	625	592	103.08
20	A"	480	455	11.05
21	A"	87	83	0.07

Atom	x (Å)	y (Å)
O1	1.333	0.344
H2	1.743	1.224
O3	-0.464	1.679
C4	0.000	0.563
C5	-0.812	-0.674
H6	-1.883	-0.500
C7	-0.296	-1.900
H8	0.776	-2.065
H9	-0.939	-2.776

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9705	2.2391	1.3510	2.3744	3.3251	2.7734	2.4723	3.8591
H2	0.9705		2.2536	1.8641	3.1826	4.0150	3.7307	3.4276	4.8151
O3	2.2391	2.2536		1.2093	2.3790	2.6009	3.5837	3.9443	4.4803
C4	1.3510	1.8641	1.2093		1.4794	2.1623	2.4808	2.7398	3.4678
C5	2.3744	3.1826	2.3790	1.4794		1.0850	1.3305	2.1112	2.1055
H6	3.3251	4.0150	2.6009	2.1623	1.0850		2.1161	3.0854	2.4635
C7	2.7734	3.7307	3.5837	2.4808	1.3305	2.1161		1.0851	1.0857
H8	2.4723	3.4276	3.9443	2.7398	2.1112	3.0854	1.0851		1.8563
H9	3.8591	4.8151	4.4803	3.4678	2.1055	2.4635	1.0857	1.8563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	121.882	O1	C4	C5	113.971
H2	O1	C4	105.662	O3	C4	C5	124.147
C4	C5	H6	114.083	C4	C5	C7	123.903
C5	C7	H8	121.524	C5	C7	H9	120.921
H6	C5	C7	122.015	H8	C7	H9	117.555

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

using model chemistry: wB97X-D/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	-0.598
2	H	0.431
3	O	-0.481
4	C	0.584
5	C	-0.171
6	H	0.198
7	C	-0.358
8	H	0.207
9	H	0.188

	x	y	z	Total
	0.928	-1.837	0.000	2.059
CHELPG
AIM
ESP

	x	y	z
x	5.382	-0.290	0.000
y	-0.290	7.981	0.000
z	0.000	0.000	2.320

<r²>	109.328
(<r²>)^1/2	10.456

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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