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	hartrees
Energy at 0K	-268.384022
Energy at 298.15K
HF Energy	-268.384022
Nuclear repulsion energy	179.019219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3813	3608	83.61
2	A'	3144	2975	11.77
3	A'	3078	2913	7.41
4	A'	3068	2903	13.83
5	A'	1877	1776	320.29
6	A'	1505	1424	14.88
7	A'	1469	1390	14.45
8	A'	1435	1358	35.89
9	A'	1420	1344	47.45
10	A'	1321	1250	0.30
11	A'	1196	1131	278.68
12	A'	1101	1042	41.51
13	A'	1022	967	2.68
14	A'	837	792	10.92
15	A'	630	596	20.12
16	A'	476	451	19.48
17	A'	251	237	3.02
18	A"	3153	2983	13.36
19	A"	3114	2946	0.76
20	A"	1495	1414	8.34
21	A"	1290	1221	0.06
22	A"	1116	1056	0.59
23	A"	813	769	20.29
24	A"	659	624	107.11
25	A"	522	494	21.95
26	A"	157	149	0.02
27	A"	18i	17i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.567	0.000
C2	-0.605	-0.811	0.000
C3	0.448	-1.905	0.000
O4	-0.947	1.529	0.000
O5	1.172	0.822	0.000
H6	-1.261	-0.876	0.872
H7	-1.261	-0.876	-0.872
H8	-0.026	-2.887	0.000
H9	1.087	-1.828	-0.879
H10	1.087	-1.828	0.879
H11	-0.489	2.382	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5045	2.5126	1.3498	1.1995	2.1048	2.1048	3.4535	2.7730	2.7730	1.8802
C2	1.5045		1.5190	2.3645	2.4131	1.0926	1.0926	2.1552	2.1611	2.1611	3.1949
C3	2.5126	1.5190		3.7069	2.8219	2.1769	2.1769	1.0895	1.0893	1.0893	4.3889
O4	1.3498	2.3645	3.7069		2.2335	2.5773	2.5773	4.5106	4.0223	4.0223	0.9679
O5	1.1995	2.4131	2.8219	2.2335		3.0919	3.0919	3.8972	2.7932	2.7932	2.2792
H6	2.1048	1.0926	2.1769	2.5773	3.0919		1.7434	2.5154	3.0792	2.5335	3.4597
H7	2.1048	1.0926	2.1769	2.5773	3.0919	1.7434		2.5154	2.5335	3.0792	3.4597
H8	3.4535	2.1552	1.0895	4.5106	3.8972	2.5154	2.5154		1.7695	1.7695	5.2891
H9	2.7730	2.1611	1.0893	4.0223	2.7932	3.0792	2.5335	1.7695		1.7571	4.5808
H10	2.7730	2.1611	1.0893	4.0223	2.7932	2.5335	3.0792	1.7695	1.7571		4.5808
H11	1.8802	3.1949	4.3889	0.9679	2.2792	3.4597	3.4597	5.2891	4.5808	4.5808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.409	C1	C2	H6	107.214
C1	C2	H7	107.214	C1	O4	H11	107.284
C2	C1	O4	111.760	C2	C1	O5	125.989
C2	C3	H8	110.341	C2	C3	H9	110.828
C2	C3	H10	110.828	C3	C2	H6	111.891
C3	C2	H7	111.891	O4	C1	O5	122.251
H6	C2	H7	105.837	H8	C3	H9	108.615
H8	C3	H10	108.615	H9	C3	H10	107.523

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

using model chemistry: M06-2X/TZVP

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	0.316
2	C	-0.329
3	C	-0.389
4	O	-0.337
5	O	-0.354
6	H	0.174
7	H	0.174
8	H	0.142
9	H	0.147
10	H	0.147
11	H	0.310

	x	y	z	Total
	-1.537	-0.412	0.000	1.592
CHELPG
AIM
ESP

	x	y	z
x	6.536	-0.137	0.000
y	-0.137	6.811	0.000
z	0.000	0.000	4.816

<r²>	123.269
(<r²>)^1/2	11.103

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

using model chemistry: M06-2X/TZVP

States and conformations

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