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	hartrees
Energy at 0K	-268.409106
Energy at 298.15K	-268.416218
HF Energy	-268.409106
Nuclear repulsion energy	177.851251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3607	44.66
2	A'	3136	3013	22.37
3	A'	3063	2943	19.22
4	A'	3052	2932	12.39
5	A'	1847	1775	250.85
6	A'	1515	1456	9.74
7	A'	1474	1416	11.92
8	A'	1434	1377	4.51
9	A'	1418	1363	52.02
10	A'	1316	1265	2.90
11	A'	1179	1132	242.26
12	A'	1090	1047	55.84
13	A'	1014	974	1.56
14	A'	819	787	11.66
15	A'	613	589	20.50
16	A'	466	447	20.52
17	A'	251	242	2.89
18	A"	3142	3019	22.23
19	A"	3083	2962	5.56
20	A"	1509	1450	5.32
21	A"	1284	1234	0.04
22	A"	1113	1069	0.42
23	A"	816	784	19.69
24	A"	671	645	94.87
25	A"	518	498	20.57
26	A"	209	201	0.01
27	A"	38	37	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.573	0.000
C2	-0.602	-0.815	0.000
C3	0.451	-1.920	0.000
O4	-0.961	1.532	0.000
O5	1.182	0.839	0.000
H6	-1.263	-0.887	0.872
H7	-1.263	-0.887	-0.872
H8	-0.028	-2.904	0.000
H9	1.094	-1.848	-0.881
H10	1.094	-1.848	0.881
H11	-0.490	2.383	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5132	2.5338	1.3577	1.2110	2.1185	2.1185	3.4769	2.7991	2.7991	1.8749
C2	1.5132		1.5264	2.3747	2.4324	1.0970	1.0970	2.1662	2.1723	2.1723	3.1999
C3	2.5338	1.5264		3.7300	2.8541	2.1834	2.1834	1.0936	1.0929	1.0929	4.4047
O4	1.3577	2.3747	3.7300		2.2519	2.5893	2.5893	4.5331	4.0529	4.0529	0.9721
O5	1.2110	2.4324	2.8541	2.2519		3.1170	3.1170	3.9328	2.8291	2.8291	2.2756
H6	2.1185	1.0970	2.1834	2.5893	3.1170		1.7445	2.5212	3.0909	2.5457	3.4712
H7	2.1185	1.0970	2.1834	2.5893	3.1170	1.7445		2.5212	2.5457	3.0909	3.4712
H8	3.4769	2.1662	1.0936	4.5331	3.9328	2.5212	2.5212		1.7739	1.7739	5.3067
H9	2.7991	2.1723	1.0929	4.0529	2.8291	3.0909	2.5457	1.7739		1.7617	4.6028
H10	2.7991	2.1723	1.0929	4.0529	2.8291	2.5457	3.0909	1.7739	1.7617		4.6028
H11	1.8749	3.1999	4.4047	0.9721	2.2756	3.4712	3.4712	5.3067	4.6028	4.6028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.940	C1	C2	H6	107.446
C1	C2	H7	107.446	C1	O4	H11	105.978
C2	C1	O4	111.504	C2	C1	O5	126.117
C2	C3	H8	110.452	C2	C3	H9	110.985
C2	C3	H10	110.985	C3	C2	H6	111.627
C3	C2	H7	111.627	O4	C1	O5	122.379
H6	C2	H7	105.341	H8	C3	H9	108.451
H8	C3	H10	108.451	H9	C3	H10	107.406

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

using model chemistry: B3LYP/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	0.570
2	C	-0.257
3	C	-0.308
4	O	-0.487
5	O	-0.462
6	H	0.137
7	H	0.137
8	H	0.101
9	H	0.124
10	H	0.124
11	H	0.321

	x	y	z	Total
	-1.451	-0.243	0.000	1.471
CHELPG
AIM
ESP

	x	y	z
x	5.862	-0.095	0.000
y	-0.095	6.474	0.000
z	0.000	0.000	4.192

<r²>	124.230
(<r²>)^1/2	11.146

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

using model chemistry: B3LYP/6-31G**

States and conformations

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