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	hartrees
Energy at 0K	-267.150594
Energy at 298.15K	-267.155270
HF Energy	-267.150594
Nuclear repulsion energy	163.232519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3858	3690	85.62
2	A'	3264	3122	2.87
3	A'	3221	3081	1.67
4	A'	3166	3029	4.30
5	A'	1865	1783	362.98
6	A'	1720	1645	13.82
7	A'	1459	1395	42.45
8	A'	1390	1329	58.47
9	A'	1324	1267	1.37
10	A'	1235	1181	186.81
11	A'	1053	1007	69.17
12	A'	851	814	10.22
13	A'	598	572	44.33
14	A'	543	519	7.55
15	A'	298	285	1.01
16	A"	1034	989	3.61
17	A"	1010	966	57.73
18	A"	848	811	44.29
19	A"	608	581	93.46
20	A"	481	460	16.38
21	A"	87	84	0.07

Atom	x (Å)	y (Å)
O1	1.331	0.345
H2	1.741	1.218
O3	-0.463	1.673
C4	0.000	0.562
C5	-0.811	-0.673
H6	-1.881	-0.500
C7	-0.296	-1.896
H8	0.776	-2.055
H9	-0.937	-2.770

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9644	2.2318	1.3486	2.3722	3.3212	2.7693	2.4640	3.8533
H2	0.9644		2.2500	1.8603	3.1767	4.0085	3.7209	3.4129	4.8037
O3	2.2318	2.2500		1.2035	2.3719	2.5946	3.5724	3.9285	4.4678
C4	1.3486	1.8603	1.2035		1.4778	2.1599	2.4753	2.7297	3.4609
C5	2.3722	3.1767	2.3719	1.4778		1.0833	1.3266	2.1044	2.1002
H6	3.3212	4.0085	2.5946	2.1599	1.0833		2.1117	3.0782	2.4580
C7	2.7693	3.7209	3.5724	2.4753	1.3266	2.1117		1.0835	1.0840
H8	2.4640	3.4129	3.9285	2.7297	2.1044	3.0782	1.0835		1.8558
H9	3.8533	4.8037	4.4678	3.4609	2.1002	2.4580	1.0840	1.8558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	121.866	O1	C4	C5	114.055
H2	O1	C4	105.888	O3	C4	C5	124.079
C4	C5	H6	114.100	C4	C5	C7	123.839
C5	C7	H8	121.333	C5	C7	H9	120.877
H6	C5	C7	122.061	H8	C7	H9	117.790

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

using model chemistry: wB97X-D/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	-0.344
2	H	0.266
3	O	-0.348
4	C	0.386
5	C	-0.237
6	H	0.146
7	C	-0.156
8	H	0.149
9	H	0.137

	x	y	z	Total
	0.940	-1.824	0.000	2.052
CHELPG
AIM
ESP

	x	y	z
x	5.608	-0.320	0.000
y	-0.320	8.270	0.000
z	0.000	0.000	2.890

<r²>	109.191
(<r²>)^1/2	10.449

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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