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	hartrees
Energy at 0K	-268.154391
Energy at 298.15K	-268.161581
HF Energy	-267.895254
Nuclear repulsion energy	177.877343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3737	3579	58.05
2	A'	3159	3025	19.95
3	A'	3077	2946	9.43
4	A'	3072	2943	22.32
5	A'	1834	1757	241.06
6	A'	1492	1429	13.48
7	A'	1452	1391	12.02
8	A'	1429	1368	33.06
9	A'	1410	1351	25.28
10	A'	1314	1259	0.77
11	A'	1184	1134	236.28
12	A'	1098	1051	51.64
13	A'	1020	977	2.41
14	A'	828	793	9.06
15	A'	614	588	21.29
16	A'	468	449	19.67
17	A'	253	242	2.61
18	A"	3165	3031	19.39
19	A"	3111	2979	4.93
20	A"	1484	1421	6.13
21	A"	1281	1226	0.03
22	A"	1109	1063	0.25
23	A"	815	781	17.08
24	A"	671	643	84.65
25	A"	526	504	21.00
26	A"	220	211	0.00
27	A"	52	50	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.572	0.000
C2	-0.606	-0.813	0.000
C3	0.448	-1.915	0.000
O4	-0.959	1.532	0.000
O5	1.184	0.831	0.000
H6	-1.270	-0.883	0.877
H7	-1.270	-0.883	-0.877
H8	-0.029	-2.906	0.000
H9	1.095	-1.838	-0.886
H10	1.095	-1.838	0.886
H11	-0.476	2.378	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5115	2.5265	1.3573	1.2118	2.1206	2.1206	3.4776	2.7912	2.7912	1.8678
C2	1.5115		1.5245	2.3721	2.4303	1.1027	1.1027	2.1707	2.1741	2.1741	3.1937
C3	2.5265	1.5245		3.7234	2.8429	2.1881	2.1881	1.0999	1.0993	1.0993	4.3909
O4	1.3573	2.3721	3.7234		2.2542	2.5882	2.5882	4.5347	4.0451	4.0451	0.9736
O5	1.2118	2.4303	2.8429	2.2542		3.1189	3.1189	3.9289	2.8141	2.8141	2.2683
H6	2.1206	1.1027	2.1881	2.5882	3.1189		1.7549	2.5307	3.1007	2.5505	3.4685
H7	2.1206	1.1027	2.1881	2.5882	3.1189	1.7549		2.5307	2.5505	3.1007	3.4685
H8	3.4776	2.1707	1.0999	4.5347	3.9289	2.5307	2.5307		1.7852	1.7852	5.3025
H9	2.7912	2.1741	1.0993	4.0451	2.8141	3.1007	2.5505	1.7852		1.7718	4.5854
H10	2.7912	2.1741	1.0993	4.0451	2.8141	2.5505	3.1007	1.7852	1.7718		4.5854
H11	1.8678	3.1937	4.3909	0.9736	2.2683	3.4685	3.4685	5.3025	4.5854	4.5854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.644	C1	C2	H6	107.392
C1	C2	H7	107.392	C1	O4	H11	105.319
C2	C1	O4	111.442	C2	C1	O5	125.996
C2	C3	H8	110.562	C2	C3	H9	110.864
C2	C3	H10	110.864	C3	C2	H6	111.783
C3	C2	H7	111.783	O4	C1	O5	122.563
H6	C2	H7	105.446	H8	C3	H9	108.532
H8	C3	H10	108.532	H9	C3	H10	107.381

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

using model chemistry: B2PLYP/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	0.174
2	C	-0.081
3	C	-0.026
4	O	-0.192
5	O	-0.243
6	H	0.054
7	H	0.054
8	H	0.024
9	H	0.041
10	H	0.041
11	H	0.155

	x	y	z	Total
	-1.387	-0.175	0.000	1.398
CHELPG
AIM
ESP

	x	y	z
x	5.987	-0.151	0.000
y	-0.151	6.627	0.000
z	0.000	0.000	4.302

<r²>	124.198
(<r²>)^1/2	11.144

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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