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	hartrees
Energy at 0K	-268.095618
Energy at 298.15K	-268.102784
HF Energy	-268.095618
Nuclear repulsion energy	178.616940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3751	3576	53.65
2	A'	3172	3023	18.38
3	A'	3091	2946	17.33
4	A'	3082	2937	11.29
5	A'	1887	1798	265.06
6	A'	1528	1456	14.35
7	A'	1487	1417	15.60
8	A'	1454	1386	31.25
9	A'	1437	1369	45.27
10	A'	1332	1270	0.91
11	A'	1206	1149	246.84
12	A'	1113	1060	35.55
13	A'	1030	982	3.54
14	A'	838	799	13.27
15	A'	620	591	22.32
16	A'	471	449	21.63
17	A'	251	240	2.97
18	A"	3178	3029	17.26
19	A"	3119	2973	3.65
20	A"	1522	1451	7.44
21	A"	1295	1234	0.11
22	A"	1121	1068	0.48
23	A"	822	783	24.33
24	A"	685	653	98.31
25	A"	525	501	21.22
26	A"	211	201	0.01
27	A"	43	41	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.570	0.000
C2	-0.605	-0.809	0.000
C3	0.443	-1.908	0.000
O4	-0.951	1.527	0.000
O5	1.180	0.827	0.000
H6	-1.267	-0.880	0.873
H7	-1.267	-0.880	-0.873
H8	-0.033	-2.893	0.000
H9	1.087	-1.835	-0.881
H10	1.087	-1.835	0.881
H11	-0.473	2.374	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5059	2.5172	1.3492	1.2076	2.1137	2.1137	3.4632	2.7820	2.7820	1.8650
C2	1.5059		1.5185	2.3620	2.4214	1.0975	1.0975	2.1611	2.1657	2.1657	3.1860
C3	2.5172	1.5185		3.7073	2.8327	2.1777	2.1777	1.0942	1.0936	1.0936	4.3789
O4	1.3492	2.3620	3.7073		2.2424	2.5800	2.5800	4.5148	4.0287	4.0287	0.9723
O5	1.2076	2.4214	2.8327	2.2424		3.1083	3.1083	3.9131	2.8056	2.8056	2.2633
H6	2.1137	1.0975	2.1777	2.5800	3.1083		1.7452	2.5173	3.0865	2.5399	3.4613
H7	2.1137	1.0975	2.1777	2.5800	3.1083	1.7452		2.5173	2.5399	3.0865	3.4613
H8	3.4632	2.1611	1.0942	4.5148	3.9131	2.5173	2.5173		1.7750	1.7750	5.2855
H9	2.7820	2.1657	1.0936	4.0287	2.8056	3.0865	2.5399	1.7750		1.7622	4.5740
H10	2.7820	2.1657	1.0936	4.0287	2.8056	2.5399	3.0865	1.7750	1.7622		4.5740
H11	1.8650	3.1860	4.3789	0.9723	2.2633	3.4613	3.4613	5.2855	4.5740	4.5740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.671	C1	C2	H6	107.533
C1	C2	H7	107.533	C1	O4	H11	105.762
C2	C1	O4	111.525	C2	C1	O5	125.991
C2	C3	H8	110.561	C2	C3	H9	110.962
C2	C3	H10	110.962	C3	C2	H6	111.691
C3	C2	H7	111.691	O4	C1	O5	122.484
H6	C2	H7	105.327	H8	C3	H9	108.448
H8	C3	H10	108.448	H9	C3	H10	107.347

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

using model chemistry: PBE1PBE/6-31G**

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	0.589
2	C	-0.424
3	C	-0.519
4	O	-0.584
5	O	-0.464
6	H	0.209
7	H	0.209
8	H	0.175
9	H	0.192
10	H	0.192
11	H	0.425

	x	y	z	Total
	-1.464	-0.196	0.000	1.477
CHELPG
AIM
ESP

	x	y	z
x	5.792	-0.079	0.000
y	-0.079	6.289	0.000
z	0.000	0.000	4.135

<r²>	123.065
(<r²>)^1/2	11.093

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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