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	hartrees
Energy at 0K	-268.397498
Energy at 298.15K	-268.404534
HF Energy	-268.397498
Nuclear repulsion energy	179.124372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3806	3638	86.96
2	A'	3140	3001	11.72
3	A'	3071	2935	9.17
4	A'	3065	2929	12.99
5	A'	1866	1783	317.91
6	A'	1501	1435	12.99
7	A'	1463	1398	14.21
8	A'	1430	1366	40.10
9	A'	1415	1352	36.01
10	A'	1314	1256	2.10
11	A'	1189	1137	267.54
12	A'	1100	1051	44.27
13	A'	1018	973	2.97
14	A'	836	799	9.43
15	A'	624	597	20.92
16	A'	474	453	18.59
17	A'	250	239	3.40
18	A"	3145	3006	12.46
19	A"	3104	2966	0.75
20	A"	1491	1424	7.20
21	A"	1287	1230	0.21
22	A"	1111	1062	0.58
23	A"	806	770	19.07
24	A"	648	619	87.44
25	A"	517	494	24.62
26	A"	155	148	0.01
27	A"	24	23	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.567	0.000
C2	-0.604	-0.810	0.000
C3	0.446	-1.906	0.000
O4	-0.946	1.529	0.000
O5	1.172	0.821	0.000
H6	-1.260	-0.873	0.870
H7	-1.260	-0.873	-0.870
H8	-0.028	-2.885	0.000
H9	1.085	-1.828	-0.878
H10	1.085	-1.828	0.878
H11	-0.487	2.380	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5030	2.5121	1.3493	1.1994	2.1016	2.1016	3.4520	2.7714	2.7714	1.8774
C2	1.5030		1.5176	2.3637	2.4112	1.0916	1.0916	2.1540	2.1582	2.1582	3.1916
C3	2.5121	1.5176		3.7059	2.8218	2.1759	2.1759	1.0883	1.0881	1.0881	4.3857
O4	1.3493	2.3637	3.7059		2.2330	2.5739	2.5739	4.5088	4.0203	4.0203	0.9664
O5	1.1994	2.4112	2.8218	2.2330		3.0890	3.0890	3.8959	2.7922	2.7922	2.2764
H6	2.1016	1.0916	2.1759	2.5739	3.0890		1.7400	2.5150	3.0764	2.5318	3.4545
H7	2.1016	1.0916	2.1759	2.5739	3.0890	1.7400		2.5150	2.5318	3.0764	3.4545
H8	3.4520	2.1540	1.0883	4.5088	3.8959	2.5150	2.5150		1.7680	1.7680	5.2850
H9	2.7714	2.1582	1.0881	4.0203	2.7922	3.0764	2.5318	1.7680		1.7552	4.5766
H10	2.7714	2.1582	1.0881	4.0203	2.7922	2.5318	3.0764	1.7680	1.7552		4.5766
H11	1.8774	3.1916	4.3857	0.9664	2.2764	3.4545	3.4545	5.2850	4.5766	4.5766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.541	C1	C2	H6	107.124
C1	C2	H7	107.124	C1	O4	H11	107.172
C2	C1	O4	111.815	C2	C1	O5	125.943
C2	C3	H8	110.413	C2	C3	H9	110.763
C2	C3	H10	110.763	C3	C2	H6	111.974
C3	C2	H7	111.974	O4	C1	O5	122.242
H6	C2	H7	105.690	H8	C3	H9	108.647
H8	C3	H10	108.647	H9	C3	H10	107.518

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

using model chemistry: M06-2X/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	0.578
2	C	-0.179
3	C	-0.806
4	O	-0.458
5	O	-0.707
6	H	0.292
7	H	0.292
8	H	0.183
9	H	0.267
10	H	0.267
11	H	0.271

	x	y	z	Total
	-1.577	-0.474	0.000	1.647
CHELPG
AIM
ESP

	x	y	z
x	6.990	-0.192	0.000
y	-0.192	7.597	0.000
z	0.000	0.000	5.303

<r²>	123.130
(<r²>)^1/2	11.096

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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