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	hartrees
Energy at 0K	-268.422579
Energy at 298.15K	-268.429679
HF Energy	-268.422579
Nuclear repulsion energy	178.179297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3753	3622	47.17
2	A'	3125	3016	20.95
3	A'	3053	2946	18.12
4	A'	3042	2935	12.42
5	A'	1841	1777	243.84
6	A'	1501	1448	9.24
7	A'	1458	1407	12.09
8	A'	1418	1368	2.09
9	A'	1408	1359	45.93
10	A'	1314	1268	2.21
11	A'	1171	1130	227.90
12	A'	1083	1045	59.45
13	A'	1011	975	1.61
14	A'	816	788	10.79
15	A'	612	591	19.88
16	A'	465	448	18.29
17	A'	249	240	2.83
18	A"	3130	3020	20.07
19	A"	3071	2963	4.72
20	A"	1494	1442	4.97
21	A"	1278	1234	0.07
22	A"	1109	1070	0.46
23	A"	811	783	17.43
24	A"	666	642	79.98
25	A"	522	503	20.51
26	A"	204	197	0.01
27	A"	36	35	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.574	0.000
C2	-0.598	-0.815	0.000
C3	0.458	-1.917	0.000
O4	-0.965	1.526	0.000
O5	1.175	0.841	0.000
H6	-1.260	-0.889	0.871
H7	-1.260	-0.889	-0.871
H8	-0.017	-2.901	0.000
H9	1.101	-1.842	-0.881
H10	1.101	-1.842	0.881
H11	-0.502	2.377	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5125	2.5324	1.3551	1.2045	2.1185	2.1185	3.4755	2.7973	2.7973	1.8717
C2	1.5125		1.5262	2.3692	2.4259	1.0967	1.0967	2.1659	2.1720	2.1720	3.1936
C3	2.5324	1.5262		3.7247	2.8488	2.1833	2.1833	1.0933	1.0928	1.0928	4.3997
O4	1.3551	2.3692	3.7247		2.2463	2.5842	2.5842	4.5274	4.0477	4.0477	0.9688
O5	1.2045	2.4259	2.8488	2.2463		3.1112	3.1112	3.9272	2.8245	2.8245	2.2743
H6	2.1185	1.0967	2.1833	2.5842	3.1112		1.7428	2.5208	3.0906	2.5460	3.4644
H7	2.1185	1.0967	2.1833	2.5842	3.1112	1.7428		2.5208	2.5460	3.0906	3.4644
H8	3.4755	2.1659	1.0933	4.5274	3.9272	2.5208	2.5208		1.7740	1.7740	5.3008
H9	2.7973	2.1720	1.0928	4.0477	2.8245	3.0906	2.5460	1.7740		1.7612	4.5986
H10	2.7973	2.1720	1.0928	4.0477	2.8245	2.5460	3.0906	1.7740	1.7612		4.5986
H11	1.8717	3.1936	4.3997	0.9688	2.2743	3.4644	3.4644	5.3008	4.5986	4.5986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.894	C1	C2	H6	107.502
C1	C2	H7	107.502	C1	O4	H11	106.106
C2	C1	O4	111.307	C2	C1	O5	126.094
C2	C3	H8	110.457	C2	C3	H9	110.975
C2	C3	H10	110.975	C3	C2	H6	111.648
C3	C2	H7	111.648	O4	C1	O5	122.599
H6	C2	H7	105.231	H8	C3	H9	108.476
H8	C3	H10	108.476	H9	C3	H10	107.373

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

using model chemistry: B3LYP/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	0.420
2	C	-0.290
3	C	-0.371
4	O	-0.376
5	O	-0.335
6	H	0.136
7	H	0.136
8	H	0.113
9	H	0.134
10	H	0.134
11	H	0.299

	x	y	z	Total
	-1.457	-0.251	0.000	1.478
CHELPG
AIM
ESP

	x	y	z
x	5.998	-0.130	0.000
y	-0.130	6.790	0.000
z	0.000	0.000	4.474

<r²>	123.847
(<r²>)^1/2	11.129

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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