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	hartrees
Energy at 0K	-264.167739
Energy at 298.15K	-264.172742
Nuclear repulsion energy	163.713272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3887	3508	87.64
2	A'	3433	3099	2.42
3	A'	3396	3065	1.24
4	A'	3342	3017	4.89
5	A'	1963	1772	367.19
6	A'	1839	1660	11.71
7	A'	1599	1444	27.25
8	A'	1493	1347	67.85
9	A'	1448	1307	3.62
10	A'	1286	1161	138.37
11	A'	1138	1027	164.95
12	A'	882	796	7.68
13	A'	635	573	41.27
14	A'	580	523	23.72
15	A'	323	292	1.18
16	A"	1201	1084	10.65
17	A"	1156	1043	80.72
18	A"	927	837	75.19
19	A"	626	565	138.37
20	A"	535	483	56.77
21	A"	158	142	0.87

Atom	x (Å)	y (Å)
O1	1.329	0.278
H2	1.865	1.084
O3	-0.410	1.694
C4	0.000	0.562
C5	-0.840	-0.645
H6	-1.892	-0.450
C7	-0.339	-1.861
H8	0.720	-2.024
H9	-0.972	-2.726

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9677	2.2422	1.3585	2.3567	3.3021	2.7124	2.3820	3.7842
H2	0.9677		2.3551	1.9365	3.2098	4.0580	3.6781	3.3127	4.7502
O3	2.2422	2.3551		1.2044	2.3779	2.6066	3.5560	3.8865	4.4560
C4	1.3585	1.9365	1.2044		1.4698	2.1456	2.4463	2.6844	3.4286
C5	2.3567	3.2098	2.3779	1.4698		1.0701	1.3157	2.0823	2.0859
H6	3.3021	4.0580	2.6066	2.1456	1.0701		2.0987	3.0496	2.4553
C7	2.7124	3.6781	3.5560	2.4463	1.3157	2.0987		1.0708	1.0722
H8	2.3820	3.3127	3.8865	2.6844	2.0823	3.0496	1.0708		1.8313
H9	3.7842	4.7502	4.4560	3.4286	2.0859	2.4553	1.0722	1.8313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	121.937	O1	C4	C5	112.811
H2	O1	C4	111.604	O3	C4	C5	125.252
C4	C5	H6	114.372	C4	C5	C7	122.759
C5	C7	H8	121.173	C5	C7	H9	121.405
H6	C5	C7	122.868	H8	C7	H9	117.421

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

using model chemistry: HF/3-21G*

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	CHELPG
1	O	-0.730	-0.765
2	H	0.415	0.483
3	O	-0.617	-0.660
4	C	0.874	1.046
5	C	-0.367	-0.440
6	H	0.272	0.191
7	C	-0.351	-0.164
8	H	0.268	0.154
9	H	0.237	0.153

	x	y	z	Total
	0.879	-2.103	0.000	2.279
CHELPG	0.872	-2.148	0.000	2.319
AIM
ESP

	x	y	z
x	4.594	-0.454	0.000
y	-0.454	7.377	0.000
z	0.000	0.000	1.501

<r²>	108.295
(<r²>)^1/2	10.406

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

using model chemistry: HF/3-21G*

States and conformations

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