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	hartrees
Energy at 0K	-268.442218
Energy at 298.15K	-268.449347
HF Energy	-268.442218
Nuclear repulsion energy	177.602963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3744	3633	60.31
2	A'	3122	3029	20.66
3	A'	3049	2959	18.08
4	A'	3046	2955	14.15
5	A'	1803	1750	290.80
6	A'	1476	1432	11.35
7	A'	1439	1397	14.12
8	A'	1403	1361	6.97
9	A'	1391	1350	46.16
10	A'	1297	1258	0.70
11	A'	1161	1126	236.15
12	A'	1080	1048	77.15
13	A'	1009	979	1.37
14	A'	814	790	7.51
15	A'	607	589	16.90
16	A'	464	450	20.04
17	A'	248	241	2.96
18	A"	3128	3035	21.85
19	A"	3077	2985	3.36
20	A"	1467	1424	6.84
21	A"	1270	1232	0.09
22	A"	1100	1067	0.31
23	A"	804	780	13.34
24	A"	650	631	86.81
25	A"	522	506	20.37
26	A"	206	200	0.02
27	A"	52	50	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.573	0.000
C2	-0.594	-0.817	0.000
C3	0.456	-1.925	0.000
O4	-0.969	1.530	0.000
O5	1.179	0.848	0.000
H6	-1.256	-0.888	0.876
H7	-1.256	-0.888	-0.876
H8	-0.035	-2.908	0.000
H9	1.100	-1.859	-0.885
H10	1.100	-1.859	0.885
H11	-0.515	2.388	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5109	2.5394	1.3615	1.2112	2.1164	2.1164	3.4806	2.8118	2.8118	1.8867
C2	1.5109		1.5267	2.3761	2.4322	1.1006	1.1006	2.1645	2.1770	2.1770	3.2056
C3	2.5394	1.5267		3.7372	2.8665	2.1851	2.1851	1.0980	1.0972	1.0972	4.4211
O4	1.3615	2.3761	3.7372		2.2534	2.5876	2.5876	4.5346	4.0675	4.0675	0.9709
O5	1.2112	2.4322	2.8665	2.2534		3.1168	3.1168	3.9473	2.8492	2.8492	2.2891
H6	2.1164	1.1006	2.1851	2.5876	3.1168		1.7516	2.5176	3.0980	2.5486	3.4712
H7	2.1164	1.1006	2.1851	2.5876	3.1168	1.7516		2.5176	2.5486	3.0980	3.4712
H8	3.4806	2.1645	1.0980	4.5346	3.9473	2.5176	2.5176		1.7812	1.7812	5.3174
H9	2.8118	2.1770	1.0972	4.0675	2.8492	3.0980	2.5486	1.7812		1.7710	4.6288
H10	2.8118	2.1770	1.0972	4.0675	2.8492	2.5486	3.0980	1.7812	1.7710		4.6288
H11	1.8867	3.2056	4.4211	0.9709	2.2891	3.4712	3.4712	5.3174	4.6288	4.6288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.438	C1	C2	H6	107.232
C1	C2	H7	107.232	C1	O4	H11	106.784
C2	C1	O4	111.523	C2	C1	O5	126.286
C2	C3	H8	110.041	C2	C3	H9	111.075
C2	C3	H10	111.075	C3	C2	H6	111.518
C3	C2	H7	111.518	O4	C1	O5	122.191
H6	C2	H7	105.456	H8	C3	H9	108.468
H8	C3	H10	108.468	H9	C3	H10	107.619

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	0.514
2	C	0.659
3	C	0.887
4	O	-0.405
5	O	-0.501
6	H	-0.268
7	H	-0.268
8	H	-0.263
9	H	-0.245
10	H	-0.245
11	H	0.136

	x	y	z	Total
	-1.597	-0.519	0.000	1.679
CHELPG
AIM
ESP

	x	y	z
x	7.286	-0.187	0.000
y	-0.187	8.027	0.000
z	0.000	0.000	5.488

<r²>	125.326
(<r²>)^1/2	11.195

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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