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	hartrees
Energy at 0K	-51.374019
Energy at 298.15K	-51.381393
HF Energy	-51.374019
Nuclear repulsion energy	99.911035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4102	3684	104.20
2	A'	3303	2966	58.28
3	A'	3254	2922	15.96
4	A'	3233	2903	49.55
5	A'	2006	1802	434.57
6	A'	1629	1463	15.59
7	A'	1602	1439	7.64
8	A'	1574	1414	34.24
9	A'	1534	1377	43.75
10	A'	1426	1281	1.28
11	A'	1307	1174	331.32
12	A'	1181	1060	32.69
13	A'	1077	967	1.63
14	A'	884	794	6.73
15	A'	659	592	34.02
16	A'	494	443	21.55
17	A'	262	235	2.86
18	A"	3321	2983	72.69
19	A"	3293	2957	4.48
20	A"	1621	1455	4.86
21	A"	1395	1253	0.01
22	A"	1209	1085	1.78
23	A"	871	782	24.03
24	A"	691	621	129.43
25	A"	558	501	30.38
26	A"	233	209	0.01
27	A"	59	53	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.578	0.000
C2	-0.608	-0.817	0.000
C3	0.452	-1.929	0.000
O4	-0.944	1.534	0.000
O5	1.170	0.843	0.000
H6	-1.257	-0.884	0.873
H7	-1.257	-0.884	-0.873
H8	-0.036	-2.904	0.000
H9	1.090	-1.859	-0.881
H10	1.090	-1.859	0.881
H11	-0.500	2.379	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5217	2.5472	1.3435	1.1997	2.1165	2.1165	3.4826	2.8116	2.8116	1.8694
C2	1.5217		1.5358	2.3747	2.4325	1.0901	1.0901	2.1642	2.1779	2.1779	3.1982
C3	2.5472	1.5358		3.7333	2.8636	2.1853	2.1853	1.0910	1.0895	1.0895	4.4120
O4	1.3435	2.3747	3.7333		2.2243	2.5891	2.5891	4.5300	4.0530	4.0530	0.9554
O5	1.1997	2.4325	2.8636	2.2243		3.1043	3.1043	3.9371	2.8439	2.8439	2.2689
H6	2.1165	1.0901	2.1853	2.5891	3.1043		1.7456	2.5171	3.0879	2.5419	3.4617
H7	2.1165	1.0901	2.1853	2.5891	3.1043	1.7456		2.5171	2.5419	3.0879	3.4617
H8	3.4826	2.1642	1.0910	4.5300	3.9371	2.5171	2.5171		1.7706	1.7706	5.3041
H9	2.8116	2.1779	1.0895	4.0530	2.8439	3.0879	2.5419	1.7706		1.7612	4.6120
H10	2.8116	2.1779	1.0895	4.0530	2.8439	2.5419	3.0879	1.7706	1.7612		4.6120
H11	1.8694	3.1982	4.4120	0.9554	2.2689	3.4617	3.4617	5.3041	4.6120	4.6120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.839	C1	C2	H6	107.106
C1	C2	H7	107.106	C1	O4	H11	107.612
C2	C1	O4	111.801	C2	C1	O5	126.312
C2	C3	H8	109.789	C2	C3	H9	110.973
C2	C3	H10	110.973	C3	C2	H6	111.524
C3	C2	H7	111.524	O4	C1	O5	121.887
H6	C2	H7	106.381	H8	C3	H9	108.587
H8	C3	H10	108.587	H9	C3	H10	107.853

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

using model chemistry: HF/CEP-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	-0.012
2	C	-0.017
3	C	-0.350
4	O	-0.450
5	O	-0.238
6	H	0.116
7	H	0.116
8	H	0.129
9	H	0.121
10	H	0.121
11	H	0.463

	x	y	z	Total
	-1.721	-0.444	0.000	1.777
CHELPG
AIM
ESP

	x	y	z
x	5.569	-0.092	0.000
y	-0.092	5.774	0.000
z	0.000	0.000	4.076

<r²>	103.305
(<r²>)^1/2	10.164

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

using model chemistry: HF/CEP-31G*

States and conformations

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