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	hartrees
Energy at 0K	-268.305959
Energy at 298.15K	-268.312967
HF Energy	-268.305959
Nuclear repulsion energy	178.831297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3821	3655	68.99
2	A'	3170	3032	18.42
3	A'	3087	2953	18.59
4	A'	3083	2949	13.21
5	A'	1860	1780	318.79
6	A'	1503	1438	14.51
7	A'	1463	1399	16.47
8	A'	1432	1370	40.84
9	A'	1414	1352	49.16
10	A'	1304	1247	7.16
11	A'	1186	1135	251.64
12	A'	1100	1052	38.48
13	A'	1019	975	3.85
14	A'	832	796	11.67
15	A'	615	588	20.65
16	A'	466	446	22.22
17	A'	230	220	3.34
18	A"	3174	3037	18.29
19	A"	3122	2986	2.40
20	A"	1492	1427	8.89
21	A"	1280	1224	0.05
22	A"	1107	1059	0.35
23	A"	812	777	19.75
24	A"	662	633	97.26
25	A"	521	499	25.88
26	A"	175	167	0.01
27	A"	22	21	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.567	0.000
C2	-0.605	-0.807	0.000
C3	0.438	-1.908	0.000
O4	-0.944	1.531	0.000
O5	1.180	0.822	0.000
H6	-1.265	-0.873	0.871
H7	-1.265	-0.873	-0.871
H8	-0.042	-2.888	0.000
H9	1.080	-1.838	-0.879
H10	1.080	-1.838	0.879
H11	-0.478	2.379	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5019	2.5139	1.3486	1.2076	2.1052	2.1052	3.4553	2.7791	2.7791	1.8739
C2	1.5019		1.5166	2.3624	2.4173	1.0942	1.0942	2.1554	2.1620	2.1620	3.1889
C3	2.5139	1.5166		3.7061	2.8295	2.1748	2.1748	1.0909	1.0905	1.0905	4.3841
O4	1.3486	2.3624	3.7061		2.2391	2.5765	2.5765	4.5096	4.0268	4.0268	0.9675
O5	1.2076	2.4173	2.8295	2.2391		3.1001	3.1001	3.9062	2.8031	2.8031	2.2749
H6	2.1052	1.0942	2.1748	2.5765	3.1001		1.7410	2.5127	3.0806	2.5359	3.4571
H7	2.1052	1.0942	2.1748	2.5765	3.1001	1.7410		2.5127	2.5359	3.0806	3.4571
H8	3.4553	2.1554	1.0909	4.5096	3.9062	2.5127	2.5127		1.7702	1.7702	5.2849
H9	2.7791	2.1620	1.0905	4.0268	2.8031	3.0806	2.5359	1.7702		1.7572	4.5807
H10	2.7791	2.1620	1.0905	4.0268	2.8031	2.5359	3.0806	1.7702	1.7572		4.5807
H11	1.8739	3.1889	4.3841	0.9675	2.2749	3.4571	3.4571	5.2849	4.5807	4.5807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.777	C1	C2	H6	107.321
C1	C2	H7	107.321	C1	O4	H11	106.852
C2	C1	O4	111.834	C2	C1	O5	125.948
C2	C3	H8	110.437	C2	C3	H9	110.990
C2	C3	H10	110.990	C3	C2	H6	111.794
C3	C2	H7	111.794	O4	C1	O5	122.218
H6	C2	H7	105.415	H8	C3	H9	108.483
H8	C3	H10	108.483	H9	C3	H10	107.348

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

using model chemistry: B1B95/6-31+G**

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	0.401
2	C	-0.202
3	C	-0.555
4	O	-0.445
5	O	-0.463
6	H	0.191
7	H	0.191
8	H	0.158
9	H	0.177
10	H	0.177
11	H	0.369

	x	y	z	Total
	-1.592	-0.412	0.000	1.645
CHELPG
AIM
ESP

	x	y	z
x	6.764	-0.108	0.000
y	-0.108	7.049	0.000
z	0.000	0.000	4.859

<r²>	123.357
(<r²>)^1/2	11.107

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

using model chemistry: B1B95/6-31+G**

States and conformations

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