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	hartrees
Energy at 0K	-264.464782
Energy at 298.15K
HF Energy	-264.367096
Nuclear repulsion energy	172.877785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3768	19.81
2	A'	3533	3533	0.87
3	A'	3379	3379	1.66
4	A'	3359	3359	1.69
5	A'	1872	1872	56.45
6	A'	1712	1712	3.60
7	A'	1674	1674	2.35
8	A'	1599	1599	0.87
9	A'	1529	1529	15.72
10	A'	1458	1458	5.00
11	A'	1253	1253	108.25
12	A'	1169	1169	42.23
13	A'	1093	1093	1.78
14	A'	843	843	5.96
15	A'	570	570	11.68
16	A'	427	427	15.48
17	A'	223	223	0.71
18	A"	3534	3534	1.18
19	A"	3483	3483	0.18
20	A"	1706	1706	2.50
21	A"	1395	1395	0.19
22	A"	1191	1191	0.01
23	A"	864	864	6.37
24	A"	645	645	69.18
25	A"	512	512	3.62
26	A"	189	189	0.01
27	A"	14i	14i	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.578	0.000
C2	-0.607	-0.863	0.000
C3	0.502	-1.949	0.000
O4	-1.045	1.542	0.000
O5	1.210	0.905	0.000
H6	-1.253	-0.970	0.889
H7	-1.253	-0.970	-0.889
H8	0.054	-2.953	0.000
H9	1.140	-1.850	-0.891
H10	1.140	-1.850	0.891
H11	-0.518	2.420	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5641	2.5769	1.4212	1.2529	2.1810	2.1810	3.5320	2.8262	2.8262	1.9132
C2	1.5641		1.5527	2.4446	2.5349	1.1039	1.1039	2.1921	2.1951	2.1951	3.2842
C3	2.5769	1.5527		3.8186	2.9400	2.1982	2.1982	1.0998	1.0996	1.0996	4.4868
O4	1.4212	2.4446	3.8186		2.3426	2.6724	2.6724	4.6275	4.1313	4.1313	1.0235
O5	1.2529	2.5349	2.9400	2.3426		3.2201	3.2201	4.0273	2.8955	2.8955	2.2984
H6	2.1810	1.1039	2.1982	2.6724	3.2201		1.7772	2.5363	3.1092	2.5499	3.5804
H7	2.1810	1.1039	2.1982	2.6724	3.2201	1.7772		2.5363	2.5499	3.1092	3.5804
H8	3.5320	2.1921	1.0998	4.6275	4.0273	2.5363	2.5363		1.7862	1.7862	5.4035
H9	2.8262	2.1951	1.0996	4.1313	2.8955	3.1092	2.5499	1.7862		1.7811	4.6661
H10	2.8262	2.1951	1.0996	4.1313	2.8955	2.5499	3.1092	1.7862	1.7811		4.6661
H11	1.9132	3.2842	4.4868	1.0235	2.2984	3.5804	3.5804	5.4035	4.6661	4.6661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.537	C1	C2	H6	108.433
C1	C2	H7	108.433	C1	O4	H11	101.761
C2	C1	O4	109.850	C2	C1	O5	127.938
C2	C3	H8	110.301	C2	C3	H9	110.544
C2	C3	H10	110.544	C3	C2	H6	110.542
C3	C2	H7	110.542	O4	C1	O5	122.212
H6	C2	H7	107.217	H8	C3	H9	108.607
H8	C3	H10	108.607	H9	C3	H10	108.171

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

using model chemistry: B2PLYP/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	0.215
2	C	-0.136
3	C	-0.197
4	O	-0.229
5	O	-0.218
6	H	0.079
7	H	0.079
8	H	0.070
9	H	0.074
10	H	0.074
11	H	0.189

	x	y	z	Total
	-0.671	-0.061	0.000	0.673
CHELPG
AIM
ESP

	x	y	z
x	3.426	-0.053	0.000
y	-0.053	3.913	0.000
z	0.000	0.000	1.929

<r²>	128.667
(<r²>)^1/2	11.343

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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