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	hartrees
Energy at 0K	-52.460521
Energy at 298.15K	-52.467514
HF Energy	-52.460521
Nuclear repulsion energy	97.830978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3619	3527	24.01
2	A'	3094	3015	36.74
3	A'	3015	2938	6.41
4	A'	3006	2929	38.07
5	A'	1689	1646	227.10
6	A'	1523	1484	11.46
7	A'	1491	1453	27.16
8	A'	1441	1405	8.79
9	A'	1397	1361	38.05
10	A'	1280	1248	11.99
11	A'	1130	1101	113.49
12	A'	1063	1036	194.95
13	A'	1016	990	27.23
14	A'	795	774	2.70
15	A'	582	567	16.27
16	A'	446	435	28.72
17	A'	242	236	2.63
18	A"	3103	3024	41.98
19	A"	3054	2976	5.03
20	A"	1516	1477	9.17
21	A"	1282	1249	0.00
22	A"	1126	1097	0.03
23	A"	809	789	14.24
24	A"	634	618	146.58
25	A"	511	498	27.16
26	A"	194	189	0.03
27	A"	16	15	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.567	0.000
C2	-0.602	-0.834	0.000
C3	0.468	-1.948	0.000
O4	-0.998	1.552	0.000
O5	1.211	0.866	0.000
H6	-1.261	-0.909	0.876
H7	-1.261	-0.909	-0.876
H8	-0.016	-2.932	0.000
H9	1.113	-1.877	-0.884
H10	1.113	-1.877	0.884
H11	-0.591	2.448	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5243	2.5574	1.4025	1.2475	2.1295	2.1295	3.4987	2.8266	2.8266	1.9725
C2	1.5243		1.5444	2.4185	2.4854	1.0991	1.0991	2.1784	2.1926	2.1926	3.2823
C3	2.5574	1.5444		3.7942	2.9104	2.1992	2.1992	1.0971	1.0960	1.0960	4.5218
O4	1.4025	2.4185	3.7942		2.3129	2.6254	2.6254	4.5902	4.1221	4.1221	0.9845
O5	1.2475	2.4854	2.9104	2.3129		3.1669	3.1669	3.9917	2.8839	2.8839	2.3980
H6	2.1295	1.0991	2.1992	2.6254	3.1669		1.7529	2.5319	3.1093	2.5631	3.5338
H7	2.1295	1.0991	2.1992	2.6254	3.1669	1.7529		2.5319	2.5631	3.1093	3.5338
H8	3.4987	2.1784	1.0971	4.5902	3.9917	2.5319	2.5319		1.7799	1.7799	5.4111
H9	2.8266	2.1926	1.0960	4.1221	2.8839	3.1093	2.5631	1.7799		1.7677	4.7320
H10	2.8266	2.1926	1.0960	4.1221	2.8839	2.5631	3.1093	1.7799	1.7677		4.7320
H11	1.9725	3.2823	4.5218	0.9845	2.3980	3.5338	3.5338	5.4111	4.7320	4.7320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.895	C1	C2	H6	107.422
C1	C2	H7	107.422	C1	O4	H11	110.219
C2	C1	O4	111.377	C2	C1	O5	127.157
C2	C3	H8	109.956	C2	C3	H9	111.146
C2	C3	H10	111.146	C3	C2	H6	111.481
C3	C2	H7	111.481	O4	C1	O5	121.466
H6	C2	H7	105.764	H8	C3	H9	108.500
H8	C3	H10	108.500	H9	C3	H10	107.495

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

using model chemistry: B3LYP/CEP-121G

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	0.078
2	C	-0.295
3	C	-0.468
4	O	-0.368
5	O	-0.159
6	H	0.181
7	H	0.181
8	H	0.152
9	H	0.163
10	H	0.163
11	H	0.373

	x	y	z	Total
	-1.543	-0.564	0.000	1.643
CHELPG
AIM
ESP

	x	y	z
x	6.522	-0.114	0.000
y	-0.114	6.915	0.000
z	0.000	0.000	4.593

<r²>	106.716
(<r²>)^1/2	10.330

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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