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	hartrees
Energy at 0K	-268.190160
Energy at 298.15K	-268.197300
HF Energy	-267.916787
Nuclear repulsion energy	177.549100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3754	64.43
2	A'	3149	3149	20.22
3	A'	3071	3071	5.99
4	A'	3070	3070	25.17
5	A'	1790	1790	268.98
6	A'	1489	1489	10.50
7	A'	1452	1452	12.85
8	A'	1414	1414	9.34
9	A'	1399	1399	45.40
10	A'	1301	1301	1.07
11	A'	1163	1163	224.79
12	A'	1088	1088	88.81
13	A'	1016	1016	1.33
14	A'	818	818	5.67
15	A'	606	606	17.15
16	A'	465	465	20.40
17	A'	249	249	2.79
18	A"	3156	3156	21.23
19	A"	3107	3107	3.07
20	A"	1482	1482	6.66
21	A"	1279	1279	0.05
22	A"	1106	1106	0.23
23	A"	806	806	11.84
24	A"	651	651	88.64
25	A"	524	524	19.51
26	A"	213	213	0.01
27	A"	46	46	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.571	0.000
C2	-0.598	-0.816	0.000
C3	0.454	-1.922	0.000
O4	-0.968	1.532	0.000
O5	1.184	0.843	0.000
H6	-1.259	-0.886	0.877
H7	-1.259	-0.886	-0.877
H8	-0.033	-2.905	0.000
H9	1.097	-1.851	-0.885
H10	1.097	-1.851	0.885
H11	-0.507	2.386	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5104	2.5333	1.3638	1.2149	2.1156	2.1156	3.4763	2.8021	2.8021	1.8846
C2	1.5104		1.5261	2.3767	2.4349	1.1000	1.1000	2.1644	2.1747	2.1747	3.2034
C3	2.5333	1.5261		3.7344	2.8593	2.1850	2.1850	1.0976	1.0968	1.0968	4.4133
O4	1.3638	2.3767	3.7344		2.2593	2.5882	2.5882	4.5344	4.0607	4.0607	0.9708
O5	1.2149	2.4349	2.8593	2.2593		3.1186	3.1186	3.9408	2.8369	2.8369	2.2890
H6	2.1156	1.1000	2.1850	2.5882	3.1186		1.7534	2.5198	3.0963	2.5460	3.4700
H7	2.1156	1.1000	2.1850	2.5882	3.1186	1.7534		2.5198	2.5460	3.0963	3.4700
H8	3.4763	2.1644	1.0976	4.5344	3.9408	2.5198	2.5198		1.7813	1.7813	5.3125
H9	2.8021	2.1747	1.0968	4.0607	2.8369	3.0963	2.5460	1.7813		1.7709	4.6160
H10	2.8021	2.1747	1.0968	4.0607	2.8369	2.5460	3.0963	1.7813	1.7709		4.6160
H11	1.8846	3.2034	4.4133	0.9708	2.2890	3.4700	3.4700	5.3125	4.6160	4.6160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.079	C1	C2	H6	107.237
C1	C2	H7	107.237	C1	O4	H11	106.442
C2	C1	O4	111.462	C2	C1	O5	126.281
C2	C3	H8	110.094	C2	C3	H9	110.960
C2	C3	H10	110.960	C3	C2	H6	111.591
C3	C2	H7	111.591	O4	C1	O5	122.257
H6	C2	H7	105.694	H8	C3	H9	108.535
H8	C3	H10	108.535	H9	C3	H10	107.669

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

using model chemistry: B2PLYP/aug-cc-pVDZ

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	0.576
2	C	0.430
3	C	0.731
4	O	-0.459
5	O	-0.527
6	H	-0.175
7	H	-0.175
8	H	-0.189
9	H	-0.179
10	H	-0.179
11	H	0.145

	x	y	z	Total
	-1.548	-0.504	0.000	1.628
CHELPG
AIM
ESP

	x	y	z
x	7.273	-0.194	0.000
y	-0.194	7.931	0.000
z	0.000	0.000	5.456

<r²>	125.297
(<r²>)^1/2	11.194

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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