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	hartrees
Energy at 0K	-268.330285
Energy at 298.15K	-268.337220
HF Energy	-268.330285
Nuclear repulsion energy	176.491698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3591	3571	25.68
2	A'	3046	3030	22.95
3	A'	2980	2963	20.30
4	A'	2962	2946	13.59
5	A'	1760	1750	210.62
6	A'	1464	1456	6.77
7	A'	1420	1412	11.10
8	A'	1379	1371	3.16
9	A'	1350	1343	24.17
10	A'	1274	1267	1.95
11	A'	1116	1110	181.36
12	A'	1039	1033	98.87
13	A'	981	975	0.52
14	A'	781	777	8.97
15	A'	586	583	15.23
16	A'	448	445	17.73
17	A'	242	240	2.59
18	A"	3051	3034	22.78
19	A"	2987	2971	6.11
20	A"	1458	1450	4.18
21	A"	1243	1236	0.02
22	A"	1075	1069	0.15
23	A"	786	782	13.90
24	A"	653	649	73.96
25	A"	506	503	17.02
26	A"	198	196	0.01
27	A"	17	17	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.578	0.000
C2	-0.597	-0.825	0.000
C3	0.471	-1.931	0.000
O4	-0.988	1.533	0.000
O5	1.184	0.857	0.000
H6	-1.263	-0.905	0.877
H7	-1.263	-0.905	-0.877
H8	-0.004	-2.923	0.000
H9	1.118	-1.855	-0.886
H10	1.118	-1.855	0.886
H11	-0.517	2.392	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5248	2.5528	1.3743	1.2167	2.1358	2.1358	3.5012	2.8200	2.8200	1.8869
C2	1.5248		1.5374	2.3903	2.4502	1.1038	1.1038	2.1803	2.1877	2.1877	3.2186
C3	2.5528	1.5374		3.7588	2.8782	2.1975	2.1975	1.1002	1.0997	1.0997	4.4351
O4	1.3743	2.3903	3.7588		2.2749	2.6050	2.6050	4.5636	4.0862	4.0862	0.9801
O5	1.2167	2.4502	2.8782	2.2749		3.1404	3.1404	3.9631	2.8540	2.8540	2.2916
H6	2.1358	1.1038	2.1975	2.6050	3.1404		1.7531	2.5353	3.1110	2.5635	3.4923
H7	2.1358	1.1038	2.1975	2.6050	3.1404	1.7531		2.5353	2.5635	3.1110	3.4923
H8	3.5012	2.1803	1.1002	4.5636	3.9631	2.5353	2.5353		1.7850	1.7850	5.3405
H9	2.8200	2.1877	1.0997	4.0862	2.8540	3.1110	2.5635	1.7850		1.7721	4.6366
H10	2.8200	2.1877	1.0997	4.0862	2.8540	2.5635	3.1110	1.7850	1.7721		4.6366
H11	1.8869	3.2186	4.4351	0.9801	2.2916	3.4923	3.4923	5.3405	4.6366	4.6366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.948	C1	C2	H6	107.612
C1	C2	H7	107.612	C1	O4	H11	105.311
C2	C1	O4	110.974	C2	C1	O5	126.333
C2	C3	H8	110.401	C2	C3	H9	111.020
C2	C3	H10	111.020	C3	C2	H6	111.556
C3	C2	H7	111.556	O4	C1	O5	122.693
H6	C2	H7	105.144	H8	C3	H9	108.462
H8	C3	H10	108.462	H9	C3	H10	107.365

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.369
2	C	-0.255
3	C	-0.330
4	O	-0.331
5	O	-0.301
6	H	0.118
7	H	0.118
8	H	0.097
9	H	0.118
10	H	0.118
11	H	0.277

	x	y	z	Total
	-1.387	-0.256	0.000	1.410
CHELPG
AIM
ESP

	x	y	z
x	6.196	-0.167	0.000
y	-0.167	7.195	0.000
z	0.000	0.000	4.565

<r²>	125.899
(<r²>)^1/2	11.220

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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