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	hartrees
Energy at 0K	-266.861082
Energy at 298.15K	-266.868517
HF Energy	-266.861082
Nuclear repulsion energy	179.861044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4131	3729	109.42
2	A'	3270	2952	34.19
3	A'	3206	2894	5.82
4	A'	3200	2888	35.63
5	A'	2031	1833	374.69
6	A'	1629	1471	16.65
7	A'	1596	1440	14.22
8	A'	1571	1418	35.51
9	A'	1545	1395	46.63
10	A'	1432	1292	6.70
11	A'	1309	1182	306.24
12	A'	1183	1068	32.07
13	A'	1080	974	1.33
14	A'	888	801	11.04
15	A'	670	605	34.18
16	A'	503	454	21.54
17	A'	269	243	3.25
18	A"	3283	2963	34.87
19	A"	3238	2923	6.25
20	A"	1622	1464	4.65
21	A"	1396	1260	0.14
22	A"	1217	1098	2.55
23	A"	885	799	25.29
24	A"	702	634	122.00
25	A"	559	504	30.18
26	A"	231	208	0.00
27	A"	65	58	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.575	0.000
C2	-0.599	-0.807	0.000
C3	0.449	-1.912	0.000
O4	-0.938	1.520	0.000
O5	1.160	0.833	0.000
H6	-1.250	-0.876	0.867
H7	-1.250	-0.876	-0.867
H8	-0.034	-2.884	0.000
H9	1.084	-1.846	-0.875
H10	1.084	-1.846	0.875
H11	-0.508	2.365	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5064	2.5275	1.3311	1.1878	2.1022	2.1022	3.4589	2.7931	2.7931	1.8605
C2	1.5064		1.5228	2.3515	2.4045	1.0863	1.0863	2.1521	2.1628	2.1628	3.1734
C3	2.5275	1.5228		3.7015	2.8356	2.1707	2.1707	1.0846	1.0833	1.0833	4.3829
O4	1.3311	2.3515	3.7015		2.2068	2.5667	2.5667	4.4953	4.0226	4.0226	0.9480
O5	1.1878	2.4045	2.8356	2.2068		3.0786	3.0786	3.9034	2.8187	2.8187	2.2645
H6	2.1022	1.0863	2.1707	2.5667	3.0786		1.7335	2.5025	3.0699	2.5283	3.4357
H7	2.1022	1.0863	2.1707	2.5667	3.0786	1.7335		2.5025	2.5283	3.0699	3.4357
H8	3.4589	2.1521	1.0846	4.4953	3.9034	2.5025	2.5025		1.7587	1.7587	5.2700
H9	2.7931	2.1628	1.0833	4.0226	2.8187	3.0699	2.5283	1.7587		1.7492	4.5859
H10	2.7931	2.1628	1.0833	4.0226	2.8187	2.5283	3.0699	1.7587	1.7492		4.5859
H11	1.8605	3.1734	4.3829	0.9480	2.2645	3.4357	3.4357	5.2700	4.5859	4.5859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.100	C1	C2	H6	107.238
C1	C2	H7	107.238	C1	O4	H11	108.270
C2	C1	O4	111.790	C2	C1	O5	125.963
C2	C3	H8	110.115	C2	C3	H9	111.052
C2	C3	H10	111.052	C3	C2	H6	111.508
C3	C2	H7	111.508	O4	C1	O5	122.247
H6	C2	H7	105.851	H8	C3	H9	108.428
H8	C3	H10	108.428	H9	C3	H10	107.667

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

using model chemistry: HF/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	0.749
2	C	-0.316
3	C	-0.330
4	O	-0.602
5	O	-0.560
6	H	0.156
7	H	0.156
8	H	0.116
9	H	0.135
10	H	0.135
11	H	0.360

	x	y	z	Total
	-1.669	-0.335	0.000	1.703
CHELPG
AIM
ESP

	x	y	z
x	5.514	-0.035	0.000
y	-0.035	5.725	0.000
z	0.000	0.000	4.077

<r²>	122.668
(<r²>)^1/2	11.076

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

using model chemistry: HF/6-31G**

States and conformations

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