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	hartrees
Energy at 0K	-264.860421
Energy at 298.15K
HF Energy	-264.860421
Nuclear repulsion energy	172.651074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3686	3289	20.00
2	A'	3486	3111	0.70
3	A'	3332	2973	2.51
4	A'	3318	2961	1.34
5	A'	1882	1679	62.15
6	A'	1686	1504	4.89
7	A'	1645	1468	3.54
8	A'	1573	1404	1.22
9	A'	1496	1335	14.25
10	A'	1433	1279	3.60
11	A'	1229	1097	103.89
12	A'	1146	1023	44.20
13	A'	1076	961	2.02
14	A'	826	737	7.22
15	A'	563	503	10.86
16	A'	421	376	15.20
17	A'	221	197	0.89
18	A"	3488	3113	0.98
19	A"	3433	3063	0.09
20	A"	1679	1498	3.36
21	A"	1372	1224	0.28
22	A"	1171	1045	0.00
23	A"	851	760	7.71
24	A"	643	574	67.43
25	A"	509	454	4.64
26	A"	185	165	0.01
27	A"	32i	29i	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.580	0.000
C2	-0.601	-0.867	0.000
C3	0.513	-1.950	0.000
O4	-1.057	1.537	0.000
O5	1.206	0.914	0.000
H6	-1.248	-0.976	0.889
H7	-1.248	-0.976	-0.889
H8	0.066	-2.956	0.000
H9	1.150	-1.848	-0.891
H10	1.150	-1.848	0.891
H11	-0.536	2.425	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5666	2.5813	1.4261	1.2512	2.1832	2.1832	3.5363	2.8307	2.8307	1.9211
C2	1.5666		1.5533	2.4472	2.5370	1.1051	1.1051	2.1926	2.1960	2.1960	3.2926
C3	2.5813	1.5533		3.8242	2.9470	2.2000	2.2000	1.1007	1.1004	1.1004	4.4987
O4	1.4261	2.4472	3.8242		2.3466	2.6722	2.6722	4.6313	4.1384	4.1384	1.0296
O5	1.2512	2.5370	2.9470	2.3466		3.2220	3.2220	4.0347	2.9035	2.9035	2.3048
H6	2.1832	1.1051	2.2000	2.6722	3.2220		1.7786	2.5374	3.1115	2.5516	3.5862
H7	2.1832	1.1051	2.2000	2.6722	3.2220	1.7786		2.5374	2.5516	3.1115	3.5862
H8	3.5363	2.1926	1.1007	4.6313	4.0347	2.5374	2.5374		1.7879	1.7879	5.4142
H9	2.8307	2.1960	1.1004	4.1384	2.9035	3.1115	2.5516	1.7879		1.7827	4.6792
H10	2.8307	2.1960	1.1004	4.1384	2.9035	2.5516	3.1115	1.7879	1.7827		4.6792
H11	1.9211	3.2926	4.4987	1.0296	2.3048	3.5862	3.5862	5.4142	4.6792	4.6792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.656	C1	C2	H6	108.365
C1	C2	H7	108.365	C1	O4	H11	101.731
C2	C1	O4	109.625	C2	C1	O5	128.060
C2	C3	H8	110.248	C2	C3	H9	110.528
C2	C3	H10	110.528	C3	C2	H6	110.570
C3	C2	H7	110.570	O4	C1	O5	122.315
H6	C2	H7	107.168	H8	C3	H9	108.636
H8	C3	H10	108.636	H9	C3	H10	108.201

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

using model chemistry: B3LYP/STO-3G

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	0.205
2	C	-0.149
3	C	-0.216
4	O	-0.222
5	O	-0.223
6	H	0.086
7	H	0.086
8	H	0.077
9	H	0.080
10	H	0.080
11	H	0.194

	x	y	z	Total
	-0.763	-0.055	0.000	0.765
CHELPG
AIM
ESP

	x	y	z
x	3.455	-0.046	0.000
y	-0.046	4.022	0.000
z	0.000	0.000	1.953

<r²>	128.880
(<r²>)^1/2	11.353

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

using model chemistry: B3LYP/STO-3G

States and conformations

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