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	hartrees
Energy at 0K	-268.304961
Energy at 298.15K	-268.311925
HF Energy	-268.304961
Nuclear repulsion energy	176.046783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3518	3489	19.41
2	A'	3052	3028	26.19
3	A'	2989	2964	21.82
4	A'	2969	2944	14.38
5	A'	1764	1750	215.09
6	A'	1495	1482	7.35
7	A'	1453	1442	11.19
8	A'	1406	1395	3.24
9	A'	1368	1357	24.88
10	A'	1284	1274	1.94
11	A'	1128	1119	194.65
12	A'	1050	1042	99.21
13	A'	986	978	0.69
14	A'	784	777	9.15
15	A'	587	582	15.65
16	A'	448	444	19.92
17	A'	246	244	2.57
18	A"	3059	3034	26.69
19	A"	2994	2970	7.64
20	A"	1489	1477	4.87
21	A"	1259	1248	0.01
22	A"	1088	1079	0.13
23	A"	795	789	16.12
24	A"	665	660	88.94
25	A"	505	500	16.70
26	A"	208	207	0.01
27	A"	23	23	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.579	0.000
C2	-0.602	-0.824	0.000
C3	0.462	-1.937	0.000
O4	-0.982	1.541	0.000
O5	1.192	0.853	0.000
H6	-1.270	-0.903	0.877
H7	-1.270	-0.903	-0.877
H8	-0.017	-2.929	0.000
H9	1.110	-1.864	-0.888
H10	1.110	-1.864	0.888
H11	-0.508	2.405	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5275	2.5580	1.3739	1.2233	2.1404	2.1404	3.5085	2.8266	2.8266	1.8948
C2	1.5275		1.5391	2.3954	2.4562	1.1056	1.1056	2.1845	2.1906	2.1906	3.2308
C3	2.5580	1.5391		3.7650	2.8833	2.1994	2.1994	1.1018	1.1012	1.1012	4.4485
O4	1.3739	2.3954	3.7650		2.2804	2.6126	2.6126	4.5727	4.0932	4.0932	0.9858
O5	1.2233	2.4562	2.8833	2.2804		3.1491	3.1491	3.9703	2.8592	2.8592	2.3022
H6	2.1404	1.1056	2.1994	2.6126	3.1491		1.7549	2.5386	3.1148	2.5664	3.5065
H7	2.1404	1.1056	2.1994	2.6126	3.1491	1.7549		2.5386	2.5664	3.1148	3.5065
H8	3.5085	2.1845	1.1018	4.5727	3.9703	2.5386	2.5386		1.7863	1.7863	5.3566
H9	2.8266	2.1906	1.1012	4.0932	2.8592	3.1148	2.5664	1.7863		1.7750	4.6506
H10	2.8266	2.1906	1.1012	4.0932	2.8592	2.5664	3.1148	1.7863	1.7750		4.6506
H11	1.8948	3.2308	4.4485	0.9858	2.3022	3.5065	3.5065	5.3566	4.6506	4.6506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.057	C1	C2	H6	107.676
C1	C2	H7	107.676	C1	O4	H11	105.655
C2	C1	O4	111.184	C2	C1	O5	126.119
C2	C3	H8	110.525	C2	C3	H9	111.045
C2	C3	H10	111.045	C3	C2	H6	111.478
C3	C2	H7	111.478	O4	C1	O5	122.696
H6	C2	H7	105.058	H8	C3	H9	108.353
H8	C3	H10	108.353	H9	C3	H10	107.401

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

using model chemistry: BLYP/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	0.528
2	C	-0.301
3	C	-0.395
4	O	-0.527
5	O	-0.431
6	H	0.159
7	H	0.159
8	H	0.129
9	H	0.149
10	H	0.149
11	H	0.383

	x	y	z	Total
	-1.360	-0.241	0.000	1.381
CHELPG
AIM
ESP

	x	y	z
x	6.006	-0.122	0.000
y	-0.122	6.816	0.000
z	0.000	0.000	4.219

<r²>	126.389
(<r²>)^1/2	11.242

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

using model chemistry: BLYP/6-31G*

States and conformations

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