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	hartrees
Energy at 0K	-51.243960
Energy at 298.15K	-51.251301
HF Energy	-51.243960
Nuclear repulsion energy	98.988930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4043	3644	90.09
2	A'	3309	2983	66.41
3	A'	3254	2933	14.64
4	A'	3226	2908	50.08
5	A'	1867	1683	336.50
6	A'	1638	1476	12.36
7	A'	1617	1457	16.88
8	A'	1574	1418	0.71
9	A'	1542	1390	73.48
10	A'	1402	1264	25.63
11	A'	1250	1127	239.31
12	A'	1186	1069	118.59
13	A'	1097	989	13.55
14	A'	873	787	1.30
15	A'	642	578	34.54
16	A'	484	436	33.27
17	A'	262	236	3.05
18	A"	3326	2998	84.24
19	A"	3299	2973	1.03
20	A"	1630	1469	8.34
21	A"	1399	1261	0.02
22	A"	1234	1112	1.19
23	A"	886	799	24.97
24	A"	671	604	194.36
25	A"	556	501	48.07
26	A"	217	196	0.03
27	A"	60	54	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.567	0.000
C2	-0.606	-0.823	0.000
C3	0.456	-1.938	0.000
O4	-0.960	1.546	0.000
O5	1.192	0.850	0.000
H6	-1.255	-0.892	0.871
H7	-1.255	-0.892	-0.871
H8	-0.033	-2.912	0.000
H9	1.095	-1.872	-0.878
H10	1.095	-1.872	0.878
H11	-0.601	2.436	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5169	2.5469	1.3704	1.2251	2.1130	2.1130	3.4793	2.8143	2.8143	1.9630
C2	1.5169		1.5403	2.3949	2.4564	1.0884	1.0884	2.1660	2.1830	2.1830	3.2592
C3	2.5469	1.5403		3.7606	2.8839	2.1868	2.1868	1.0892	1.0880	1.0880	4.5004
O4	1.3704	2.3949	3.7606		2.2614	2.6055	2.6055	4.5527	4.0832	4.0832	0.9601
O5	1.2251	2.4564	2.8839	2.2614		3.1279	3.1279	3.9562	2.8619	2.8619	2.3938
H6	2.1130	1.0884	2.1868	2.6055	3.1279		1.7418	2.5164	3.0893	2.5464	3.5020
H7	2.1130	1.0884	2.1868	2.6055	3.1279	1.7418		2.5164	2.5464	3.0893	3.5020
H8	3.4793	2.1660	1.0892	4.5527	3.9562	2.5164	2.5164		1.7675	1.7675	5.3780
H9	2.8143	2.1830	1.0880	4.0832	2.8619	3.0893	2.5464	1.7675		1.7564	4.7124
H10	2.8143	2.1830	1.0880	4.0832	2.8619	2.5464	3.0893	1.7675	1.7564		4.7124
H11	1.9630	3.2592	4.5004	0.9601	2.3938	3.5020	3.5020	5.3780	4.7124	4.7124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.826	C1	C2	H6	107.250
C1	C2	H7	107.250	C1	O4	H11	113.603
C2	C1	O4	111.982	C2	C1	O5	126.907
C2	C3	H8	109.724	C2	C3	H9	111.151
C2	C3	H10	111.151	C3	C2	H6	111.434
C3	C2	H7	111.434	O4	C1	O5	121.111
H6	C2	H7	106.299	H8	C3	H9	108.544
H8	C3	H10	108.544	H9	C3	H10	107.639

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

using model chemistry: HF/CEP-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	0.019
2	C	-0.015
3	C	-0.333
4	O	-0.471
5	O	-0.241
6	H	0.124
7	H	0.124
8	H	0.123
9	H	0.121
10	H	0.121
11	H	0.428

	x	y	z	Total
	-1.857	-0.669	0.000	1.974
CHELPG
AIM
ESP

	x	y	z
x	5.613	-0.064	0.000
y	-0.064	5.592	0.000
z	0.000	0.000	3.836

<r²>	105.208
(<r²>)^1/2	10.257

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

using model chemistry: HF/CEP-31G

States and conformations

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