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	hartrees
Energy at 0K	-268.143058
Energy at 298.15K	-268.150220
HF Energy	-267.886072
Nuclear repulsion energy	178.070580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3787	3787	52.48
2	A'	3182	3182	21.32
3	A'	3101	3101	17.72
4	A'	3095	3095	11.82
5	A'	1841	1841	231.90
6	A'	1539	1539	9.29
7	A'	1499	1499	11.13
8	A'	1456	1456	5.40
9	A'	1438	1438	52.90
10	A'	1328	1328	4.90
11	A'	1188	1188	232.56
12	A'	1105	1105	64.51
13	A'	1027	1027	1.49
14	A'	829	829	9.16
15	A'	615	615	21.30
16	A'	469	469	21.68
17	A'	254	254	2.71
18	A"	3188	3188	21.00
19	A"	3132	3132	5.01
20	A"	1533	1533	5.20
21	A"	1304	1304	0.01
22	A"	1129	1129	0.40
23	A"	824	824	17.31
24	A"	676	676	101.46
25	A"	522	522	19.40
26	A"	214	214	0.01
27	A"	44	44	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.570	0.000
C2	-0.605	-0.813	0.000
C3	0.448	-1.914	0.000
O4	-0.960	1.531	0.000
O5	1.185	0.832	0.000
H6	-1.262	-0.884	0.871
H7	-1.262	-0.884	-0.871
H8	-0.028	-2.895	0.000
H9	1.088	-1.839	-0.879
H10	1.088	-1.839	0.879
H11	-0.485	2.377	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5096	2.5240	1.3580	1.2139	2.1133	2.1133	3.4654	2.7856	2.7856	1.8712
C2	1.5096		1.5233	2.3707	2.4314	1.0937	1.0937	2.1607	2.1658	2.1658	3.1927
C3	2.5240	1.5233		3.7213	2.8433	2.1784	2.1784	1.0906	1.0898	1.0898	4.3914
O4	1.3580	2.3707	3.7213		2.2558	2.5848	2.5848	4.5232	4.0400	4.0400	0.9705
O5	1.2139	2.4314	2.8433	2.2558		3.1135	3.1135	3.9198	2.8137	2.8137	2.2752
H6	2.1133	1.0937	2.1784	2.5848	3.1135		1.7426	2.5159	3.0821	2.5370	3.4638
H7	2.1133	1.0937	2.1784	2.5848	3.1135	1.7426		2.5159	2.5370	3.0821	3.4638
H8	3.4654	2.1607	1.0906	4.5232	3.9198	2.5159	2.5159		1.7700	1.7700	5.2924
H9	2.7856	2.1658	1.0898	4.0400	2.8137	3.0821	2.5370	1.7700		1.7580	4.5852
H10	2.7856	2.1658	1.0898	4.0400	2.8137	2.5370	3.0821	1.7700	1.7580		4.5852
H11	1.8712	3.1927	4.3914	0.9705	2.2752	3.4638	3.4638	5.2924	4.5852	4.5852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.649	C1	C2	H6	107.457
C1	C2	H7	107.457	C1	O4	H11	105.747
C2	C1	O4	111.414	C2	C1	O5	126.096
C2	C3	H8	110.410	C2	C3	H9	110.869
C2	C3	H10	110.869	C3	C2	H6	111.642
C3	C2	H7	111.642	O4	C1	O5	122.490
H6	C2	H7	105.616	H8	C3	H9	108.539
H8	C3	H10	108.539	H9	C3	H10	107.518

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

using model chemistry: B2PLYP/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	0.575
2	C	-0.273
3	C	-0.316
4	O	-0.501
5	O	-0.456
6	H	0.142
7	H	0.142
8	H	0.106
9	H	0.126
10	H	0.126
11	H	0.328

	x	y	z	Total
	-1.408	-0.224	0.000	1.426
CHELPG
AIM
ESP

	x	y	z
x	5.843	-0.099	0.000
y	-0.099	6.330	0.000
z	0.000	0.000	4.152

<r²>	123.910
(<r²>)^1/2	11.131

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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