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	hartrees
Energy at 0K	-266.999472
Energy at 298.15K	-267.003977
HF Energy	-266.999472
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3614	3543	43.54
2	A'	3209	3147	8.11
3	A'	3156	3094	4.25
4	A'	3119	3058	8.17
5	A'	1769	1735	267.92
6	A'	1659	1627	11.14
7	A'	1435	1407	22.18
8	A'	1348	1322	40.32
9	A'	1296	1271	1.38
10	A'	1190	1167	167.91
11	A'	1014	994	90.27
12	A'	817	801	5.09
13	A'	568	557	39.36
14	A'	519	509	6.73
15	A'	271	266	0.78
16	A"	1007	987	19.44
17	A"	952	933	29.74
18	A"	802	786	37.16
19	A"	607	595	91.35
20	A"	463	454	8.37
21	A"	92	90	0.14

Atom	x (Å)	y (Å)
O1	1.350	0.339
H2	1.756	1.230
O3	-0.475	1.695
C4	0.000	0.569
C5	-0.811	-0.673
H6	-1.885	-0.491
C7	-0.304	-1.917
H8	0.771	-2.095
H9	-0.957	-2.791

	O1	H2	O3	C4	C5	H6	C7	H8	H9
O1		0.9788	2.2735	1.3696	2.3859	3.3402	2.7975	2.5022	3.8883
H2	0.9788		2.2784	1.8762	3.1947	4.0271	3.7610	3.4679	4.8502
O3	2.2735	2.2784		1.2222	2.3915	2.6014	3.6157	3.9895	4.5118
C4	1.3696	1.8762	1.2222		1.4827	2.1626	2.5040	2.7731	3.4933
C5	2.3859	3.1947	2.3915	1.4827		1.0901	1.3430	2.1267	2.1232
H6	3.3402	4.0271	2.6014	2.1626	1.0901		2.1291	3.1029	2.4806
C7	2.7975	3.7610	3.6157	2.5040	1.3430	2.1291		1.0896	1.0908
H8	2.5022	3.4679	3.9895	2.7731	2.1267	3.1029	1.0896		1.8622
H9	3.8883	4.8502	4.5118	3.4933	2.1232	2.4806	1.0908	1.8622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	O3	122.317	O1	C4	C5	113.715
H2	O1	C4	105.154	O3	C4	C5	123.968
C4	C5	H6	113.622	C4	C5	C7	124.676
C5	C7	H8	121.528	C5	C7	H9	121.154
H6	C5	C7	121.703	H8	C7	H9	117.318

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

using model chemistry: B97D3/6-31G*

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	-0.561
2	H	0.403
3	O	-0.456
4	C	0.543
5	C	-0.125
6	H	0.166
7	C	-0.319
8	H	0.184
9	H	0.165

	x	y	z	Total
	0.829	-1.764	0.000	1.949
CHELPG
AIM
ESP

	x	y	z
x	5.690	-0.080	0.000
y	-0.080	8.415	0.000
z	0.000	0.000	2.357

<r²>	110.876
(<r²>)^1/2	10.530

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

using model chemistry: B97D3/6-31G*

States and conformations

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