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	hartrees
Energy at 0K	-268.514227
Energy at 298.15K	-268.521356
HF Energy	-268.514227
Nuclear repulsion energy	178.251557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3740	3619	60.90
2	A'	3108	3007	19.95
3	A'	3046	2947	19.49
4	A'	3037	2938	11.17
5	A'	1808	1749	295.97
6	A'	1503	1454	9.31
7	A'	1460	1413	15.87
8	A'	1424	1378	3.58
9	A'	1402	1356	42.26
10	A'	1303	1261	4.55
11	A'	1160	1122	227.36
12	A'	1081	1046	98.23
13	A'	1012	979	0.65
14	A'	813	787	9.18
15	A'	613	593	16.50
16	A'	466	451	19.19
17	A'	251	243	2.87
18	A"	3114	3012	20.62
19	A"	3060	2961	2.87
20	A"	1496	1448	7.03
21	A"	1287	1246	0.11
22	A"	1113	1077	0.37
23	A"	814	788	15.09
24	A"	649	628	81.55
25	A"	520	503	24.59
26	A"	208	201	0.02
27	A"	41	39	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.572	0.000
C2	-0.589	-0.816	0.000
C3	0.459	-1.920	0.000
O4	-0.969	1.523	0.000
O5	1.172	0.850	0.000
H6	-1.248	-0.889	0.869
H7	-1.248	-0.889	-0.869
H8	-0.023	-2.897	0.000
H9	1.100	-1.854	-0.878
H10	1.100	-1.854	0.878
H11	-0.523	2.383	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5082	2.5346	1.3575	1.2040	2.1088	2.1088	3.4698	2.8051	2.8051	1.8844
C2	1.5082		1.5223	2.3699	2.4237	1.0928	1.0928	2.1567	2.1679	2.1679	3.1996
C3	2.5346	1.5223		3.7278	2.8602	2.1753	2.1753	1.0897	1.0890	1.0890	4.4138
O4	1.3575	2.3699	3.7278		2.2441	2.5788	2.5788	4.5204	4.0566	4.0566	0.9684
O5	1.2040	2.4237	2.8602	2.2441		3.1034	3.1034	3.9330	2.8438	2.8438	2.2853
H6	2.1088	1.0928	2.1753	2.5788	3.1034		1.7374	2.5075	3.0812	2.5383	3.4618
H7	2.1088	1.0928	2.1753	2.5788	3.1034	1.7374		2.5075	2.5383	3.0812	3.4618
H8	3.4698	2.1567	1.0897	4.5204	3.9330	2.5075	2.5075		1.7666	1.7666	5.3037
H9	2.8051	2.1679	1.0890	4.0566	2.8438	3.0812	2.5383	1.7666		1.7562	4.6213
H10	2.8051	2.1679	1.0890	4.0566	2.8438	2.5383	3.0812	1.7666	1.7562		4.6213
H11	1.8844	3.1996	4.4138	0.9684	2.2853	3.4618	3.4618	5.3037	4.6213	4.6213

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.515	C1	C2	H6	107.264
C1	C2	H7	107.264	C1	O4	H11	107.039
C2	C1	O4	111.470	C2	C1	O5	126.298
C2	C3	H8	110.213	C2	C3	H9	111.156
C2	C3	H10	111.156	C3	C2	H6	111.519
C3	C2	H7	111.519	O4	C1	O5	122.232
H6	C2	H7	105.296	H8	C3	H9	108.361
H8	C3	H10	108.361	H9	C3	H10	107.483

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.499
2	C	-0.031
3	C	-0.599
4	O	-0.343
5	O	-0.643
6	H	0.183
7	H	0.183
8	H	0.186
9	H	0.195
10	H	0.195
11	H	0.175

	x	y	z	Total
	-1.580	-0.512	0.000	1.661
CHELPG
AIM
ESP

	x	y	z
x	7.230	-0.202	0.000
y	-0.202	7.979	0.000
z	0.000	0.000	5.465

<r²>	124.620
(<r²>)^1/2	11.163

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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