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	hartrees
Energy at 0K	-267.004140
Energy at 298.15K	-267.008863
Nuclear repulsion energy	161.664030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3697	3500	53.45
2	A'	3315	3138	3.71
3	A'	3259	3085	1.75
4	A'	3212	3041	3.98
5	A'	1785	1690	238.35
6	A'	1708	1617	65.33
7	A'	1490	1410	29.90
8	A'	1404	1329	62.85
9	A'	1347	1275	3.09
10	A'	1202	1138	122.63
11	A'	1051	995	139.41
12	A'	853	807	2.90
13	A'	587	556	38.45
14	A'	541	512	16.96
15	A'	284	269	1.12
16	A"	1060	1004	0.06
17	A"	1048	992	76.06
18	A"	833	788	42.90
19	A"	617	584	157.82
20	A"	492	466	16.63
21	A"	129	122	0.34

Atom	x (Å)	y (Å)
O1	1.350	0.301
H2	1.849	1.140
O3	-0.442	1.709
C4	0.000	0.557
C5	-0.828	-0.652
H6	-1.893	-0.455
C7	-0.333	-1.894
H8	0.735	-2.073
H9	-0.986	-2.759

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9762	2.2790	1.3741	2.3777	3.3302	2.7667	2.4526	3.8502
H2	0.9762		2.3610	1.9391	3.2219	4.0682	3.7379	3.4009	4.8212
O3	2.2790	2.3610		1.2340	2.3926	2.6054	3.6048	3.9606	4.5012
C4	1.3741	1.9391	1.2340		1.4655	2.1466	2.4737	2.7304	3.4597
C5	2.3777	3.2219	2.3926	1.4655		1.0831	1.3367	2.1118	2.1129
H6	3.3302	4.0682	2.6054	2.1466	1.0831		2.1220	3.0857	2.4763
C7	2.7667	3.7379	3.6048	2.4737	1.3367	2.1220		1.0830	1.0835
H8	2.4526	3.4009	3.9606	2.7304	2.1118	3.0857	1.0830		1.8524
H9	3.8502	4.8212	4.5012	3.4597	2.1129	2.4763	1.0835	1.8524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	121.721	O1	C4	C5	113.678
H2	O1	C4	110.032	O3	C4	C5	124.601
C4	C5	H6	113.912	C4	C5	C7	123.890
C5	C7	H8	121.204	C5	C7	H9	121.273
H6	C5	C7	122.198	H8	C7	H9	117.524

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

using model chemistry: mPW1PW91/6-31G

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	-0.596
2	H	0.405
3	O	-0.437
4	C	0.488
5	C	-0.130
6	H	0.201
7	C	-0.319
8	H	0.209
9	H	0.179

	x	y	z	Total
	0.842	-2.031	0.000	2.199
CHELPG
AIM
ESP

	x	y	z
x	5.331	-0.263	0.000
y	-0.263	8.199	0.000
z	0.000	0.000	1.985

<r²>	110.464
(<r²>)^1/2	10.510

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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