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	hartrees
Energy at 0K	-268.091845
Energy at 298.15K	-268.098820
HF Energy	-268.091845
Nuclear repulsion energy	177.025091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3633	3583	29.27
2	A'	3084	3042	18.05
3	A'	3003	2962	18.82
4	A'	2989	2948	11.30
5	A'	1791	1766	220.81
6	A'	1466	1446	10.50
7	A'	1420	1401	13.52
8	A'	1381	1362	7.37
9	A'	1370	1351	49.37
10	A'	1271	1254	0.75
11	A'	1137	1121	205.49
12	A'	1061	1046	61.77
13	A'	990	977	3.93
14	A'	799	788	12.70
15	A'	592	583	16.91
16	A'	453	446	21.08
17	A'	243	239	2.87
18	A"	3088	3045	17.69
19	A"	3024	2983	4.37
20	A"	1459	1439	6.30
21	A"	1240	1223	0.04
22	A"	1070	1055	0.10
23	A"	788	778	20.51
24	A"	666	657	83.92
25	A"	503	496	18.56
26	A"	199	196	0.01
27	A"	27	26	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.573	0.000
C2	-0.605	-0.818	0.000
C3	0.450	-1.922	0.000
O4	-0.969	1.537	0.000
O5	1.192	0.838	0.000
H6	-1.273	-0.890	0.877
H7	-1.273	-0.890	-0.877
H8	-0.026	-2.914	0.000
H9	1.098	-1.846	-0.886
H10	1.098	-1.846	0.886
H11	-0.475	2.385	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5163	2.5345	1.3673	1.2215	2.1283	2.1283	3.4868	2.8005	2.8005	1.8735
C2	1.5163		1.5271	2.3825	2.4439	1.1051	1.1051	2.1748	2.1784	2.1784	3.2051
C3	2.5345	1.5271		3.7384	2.8578	2.1917	2.1917	1.1009	1.1005	1.1005	4.4047
O4	1.3673	2.3825	3.7384		2.2719	2.5982	2.5982	4.5497	4.0629	4.0629	0.9815
O5	1.2215	2.4439	2.8578	2.2719		3.1359	3.1359	3.9451	2.8284	2.8284	2.2744
H6	2.1283	1.1051	2.1917	2.5982	3.1359		1.7546	2.5341	3.1063	2.5573	3.4828
H7	2.1283	1.1051	2.1917	2.5982	3.1359	1.7546		2.5341	2.5573	3.1063	3.4828
H8	3.4868	2.1748	1.1009	4.5497	3.9451	2.5341	2.5341		1.7861	1.7861	5.3178
H9	2.8005	2.1784	1.1005	4.0629	2.8284	3.1063	2.5573	1.7861		1.7720	4.6005
H10	2.8005	2.1784	1.1005	4.0629	2.8284	2.5573	3.1063	1.7861	1.7720		4.6005
H11	1.8735	3.2051	4.4047	0.9815	2.2744	3.4828	3.4828	5.3178	4.6005	4.6005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.770	C1	C2	H6	107.528
C1	C2	H7	107.528	C1	O4	H11	104.610
C2	C1	O4	111.320	C2	C1	O5	126.074
C2	C3	H8	110.652	C2	C3	H9	110.959
C2	C3	H10	110.959	C3	C2	H6	111.745
C3	C2	H7	111.745	O4	C1	O5	122.606
H6	C2	H7	105.104	H8	C3	H9	108.459
H8	C3	H10	108.459	H9	C3	H10	107.234

All results from a given calculation for CH₃CH₂COOH (Propanoic Acid)

using model chemistry: PBEPBE/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	C	0.517
2	C	-0.297
3	C	-0.359
4	O	-0.452
5	O	-0.430
6	H	0.154
7	H	0.154
8	H	0.118
9	H	0.140
10	H	0.140
11	H	0.315

	x	y	z	Total
	-1.399	-0.194	0.000	1.412
CHELPG
AIM
ESP

	x	y	z
x	6.056	-0.118	0.000
y	-0.118	6.830	0.000
z	0.000	0.000	4.281

<r²>	124.845
(<r²>)^1/2	11.173

All results from a given calculation for CH3CH2COOH (Propanoic Acid)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for CH₃CH₂COOH (Propanoic Acid)