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	hartrees
Energy at 0K	-268.335561
Energy at 298.15K	-268.342502
HF Energy	-268.335561
Nuclear repulsion energy	175.813778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3577	36.89
2	A'	3046	3030	23.96
3	A'	2981	2965	24.54
4	A'	2967	2952	13.87
5	A'	1732	1723	275.07
6	A'	1470	1462	8.49
7	A'	1426	1419	15.81
8	A'	1386	1378	4.72
9	A'	1348	1341	28.23
10	A'	1252	1245	6.09
11	A'	1109	1103	182.13
12	A'	1036	1031	139.61
13	A'	980	975	1.47
14	A'	778	774	7.65
15	A'	583	580	13.22
16	A'	447	445	20.43
17	A'	242	241	2.51
18	A"	3054	3037	24.51
19	A"	2994	2978	4.67
20	A"	1463	1456	7.56
21	A"	1246	1239	0.00
22	A"	1076	1070	0.04
23	A"	787	783	13.48
24	A"	638	634	90.30
25	A"	502	500	23.11
26	A"	207	206	0.00
27	A"	23	23	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.577	0.000
C2	-0.593	-0.827	0.000
C3	0.467	-1.944	0.000
O4	-0.991	1.539	0.000
O5	1.191	0.868	0.000
H6	-1.259	-0.903	0.878
H7	-1.259	-0.903	-0.878
H8	-0.024	-2.930	0.000
H9	1.114	-1.878	-0.888
H10	1.114	-1.878	0.888
H11	-0.531	2.408	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5241	2.5636	1.3810	1.2256	2.1321	2.1321	3.5068	2.8385	2.8385	1.9068
C2	1.5241		1.5394	2.3995	2.4603	1.1047	1.1047	2.1784	2.1923	2.1923	3.2362
C3	2.5636	1.5394		3.7756	2.9032	2.1981	2.1981	1.1013	1.1006	1.1006	4.4650
O4	1.3810	2.3995	3.7756		2.2823	2.6091	2.6091	4.5724	4.1105	4.1105	0.9835
O5	1.2256	2.4603	2.9032	2.2823		3.1474	3.1474	3.9870	2.8868	2.8868	2.3100
H6	2.1321	1.1047	2.1981	2.6091	3.1474		1.7562	2.5306	3.1144	2.5654	3.5025
H7	2.1321	1.1047	2.1981	2.6091	3.1474	1.7562		2.5306	2.5654	3.1144	3.5025
H8	3.5068	2.1784	1.1013	4.5724	3.9870	2.5306	2.5306		1.7857	1.7857	5.3623
H9	2.8385	2.1923	1.1006	4.1105	2.8868	3.1144	2.5654	1.7857		1.7753	4.6764
H10	2.8385	2.1923	1.1006	4.1105	2.8868	2.5654	3.1144	1.7857	1.7753		4.6764
H11	1.9068	3.2362	4.4650	0.9835	2.3100	3.5025	3.5025	5.3623	4.6764	4.6764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.611	C1	C2	H6	107.326
C1	C2	H7	107.326	C1	O4	H11	106.278
C2	C1	O4	111.278	C2	C1	O5	126.616
C2	C3	H8	110.052	C2	C3	H9	111.201
C2	C3	H10	111.201	C3	C2	H6	111.412
C3	C2	H7	111.412	O4	C1	O5	122.107
H6	C2	H7	105.294	H8	C3	H9	108.381
H8	C3	H10	108.381	H9	C3	H10	107.517

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

using model chemistry: BLYP/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	0.360
2	C	-0.150
3	C	-0.517
4	O	-0.413
5	O	-0.438
6	H	0.171
7	H	0.171
8	H	0.141
9	H	0.163
10	H	0.163
11	H	0.350

	x	y	z	Total
	-1.512	-0.538	0.000	1.605
CHELPG
AIM
ESP

	x	y	z
x	7.318	-0.186	0.000
y	-0.186	7.857	0.000
z	0.000	0.000	5.179

<r²>	127.730
(<r²>)^1/2	11.302

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

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

States and conformations

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