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	hartrees
Energy at 0K	-264.797408
Energy at 298.15K
HF Energy	-264.797408
Nuclear repulsion energy	173.234726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3733	3303	16.04
2	A'	3511	3107	0.34
3	A'	3354	2968	2.54
4	A'	3339	2955	1.12
5	A'	1908	1688	64.67
6	A'	1688	1494	5.65
7	A'	1647	1457	4.12
8	A'	1576	1395	1.53
9	A'	1508	1334	17.58
10	A'	1439	1274	3.20
11	A'	1244	1101	107.09
12	A'	1159	1026	39.64
13	A'	1089	964	1.96
14	A'	839	742	7.84
15	A'	570	505	11.04
16	A'	428	378	15.50
17	A'	225	199	0.96
18	A"	3513	3109	0.49
19	A"	3457	3059	0.01
20	A"	1682	1488	3.77
21	A"	1377	1219	0.33
22	A"	1175	1040	0.00
23	A"	854	756	8.85
24	A"	653	578	69.56
25	A"	516	457	5.31
26	A"	191	169	0.01
27	A"	30i	27i	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.578	0.000
C2	-0.596	-0.863	0.000
C3	0.509	-1.944	0.000
O4	-1.053	1.529	0.000
O5	1.202	0.914	0.000
H6	-1.243	-0.971	0.888
H7	-1.243	-0.971	-0.888
H8	0.059	-2.948	0.000
H9	1.146	-1.847	-0.890
H10	1.146	-1.847	0.890
H11	-0.533	2.414	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5593	2.5731	1.4194	1.2485	2.1752	2.1752	3.5260	2.8256	2.8256	1.9116
C2	1.5593		1.5459	2.4356	2.5283	1.1039	1.1039	2.1851	2.1897	2.1897	3.2772
C3	2.5731	1.5459		3.8088	2.9415	2.1924	2.1924	1.0994	1.0991	1.0991	4.4808
O4	1.4194	2.4356	3.8088		2.3382	2.6595	2.6595	4.6130	4.1263	4.1263	1.0259
O5	1.2485	2.5283	2.9415	2.3382		3.2128	3.2128	4.0275	2.9012	2.9012	2.2937
H6	2.1752	1.1039	2.1924	2.6595	3.2128		1.7752	2.5284	3.1045	2.5451	3.5700
H7	2.1752	1.1039	2.1924	2.6595	3.2128	1.7752		2.5284	2.5451	3.1045	3.5700
H8	3.5260	2.1851	1.0994	4.6130	4.0275	2.5284	2.5284		1.7851	1.7851	5.3938
H9	2.8256	2.1897	1.0991	4.1263	2.9012	3.1045	2.5451	1.7851		1.7802	4.6649
H10	2.8256	2.1897	1.0991	4.1263	2.9012	2.5451	3.1045	1.7851	1.7802		4.6649
H11	1.9116	3.2772	4.4808	1.0259	2.2937	3.5700	3.5700	5.3938	4.6649	4.6649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.918	C1	C2	H6	108.312
C1	C2	H7	108.312	C1	O4	H11	101.624
C2	C1	O4	109.617	C2	C1	O5	128.095
C2	C3	H8	110.239	C2	C3	H9	110.618
C2	C3	H10	110.618	C3	C2	H6	110.549
C3	C2	H7	110.549	O4	C1	O5	122.288
H6	C2	H7	107.037	H8	C3	H9	108.570
H8	C3	H10	108.570	H9	C3	H10	108.157

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

using model chemistry: B3PW91/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	0.201
2	C	-0.158
3	C	-0.228
4	O	-0.224
5	O	-0.223
6	H	0.091
7	H	0.091
8	H	0.081
9	H	0.085
10	H	0.085
11	H	0.200

	x	y	z	Total
	-0.790	-0.033	0.000	0.791
CHELPG
AIM
ESP

	x	y	z
x	3.411	-0.037	0.000
y	-0.037	3.927	0.000
z	0.000	0.000	1.924

<r²>	128.077
(<r²>)^1/2	11.317

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

using model chemistry: B3PW91/STO-3G

States and conformations

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