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	hartrees
Energy at 0K	-268.100929
Energy at 298.15K	-268.107931
HF Energy	-268.100929
Nuclear repulsion energy	176.983481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3577	3557	33.31
2	A'	3074	3056	16.54
3	A'	2989	2972	17.71
4	A'	2978	2961	14.07
5	A'	1782	1772	229.25
6	A'	1425	1417	14.24
7	A'	1381	1373	12.13
8	A'	1364	1356	38.75
9	A'	1348	1340	15.18
10	A'	1258	1251	0.02
11	A'	1133	1126	203.16
12	A'	1060	1054	53.78
13	A'	985	980	5.72
14	A'	800	795	11.97
15	A'	591	587	17.34
16	A'	453	450	19.70
17	A'	243	242	2.72
18	A"	3075	3057	15.82
19	A"	3013	2995	4.28
20	A"	1415	1407	6.73
21	A"	1223	1216	0.04
22	A"	1055	1049	0.03
23	A"	784	779	19.06
24	A"	662	658	71.16
25	A"	507	504	18.75
26	A"	200	199	0.01
27	A"	35	35	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.573	0.000
C2	-0.604	-0.817	0.000
C3	0.448	-1.921	0.000
O4	-0.968	1.536	0.000
O5	1.191	0.837	0.000
H6	-1.278	-0.886	0.881
H7	-1.278	-0.886	-0.881
H8	-0.030	-2.920	0.000
H9	1.103	-1.846	-0.891
H10	1.103	-1.846	0.891
H11	-0.468	2.385	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5153	2.5336	1.3663	1.2204	2.1304	2.1304	3.4927	2.8035	2.8035	1.8712
C2	1.5153		1.5253	2.3814	2.4413	1.1116	1.1116	2.1801	2.1830	2.1830	3.2044
C3	2.5336	1.5253		3.7364	2.8563	2.1974	2.1974	1.1074	1.1075	1.1075	4.4018
O4	1.3663	2.3814	3.7364		2.2704	2.5964	2.5964	4.5542	4.0650	4.0650	0.9850
O5	1.2204	2.4413	2.8563	2.2704		3.1377	3.1377	3.9504	2.8285	2.8285	2.2688
H6	2.1304	1.1116	2.1974	2.5964	3.1377		1.7624	2.5440	3.1191	2.5671	3.4830
H7	2.1304	1.1116	2.1974	2.5964	3.1377	1.7624		2.5440	2.5671	3.1191	3.4830
H8	3.4927	2.1801	1.1074	4.5542	3.9504	2.5440	2.5440		1.7966	1.7966	5.3225
H9	2.8035	2.1830	1.1075	4.0650	2.8285	3.1191	2.5671	1.7966		1.7811	4.5998
H10	2.8035	2.1830	1.1075	4.0650	2.8285	2.5671	3.1191	1.7966	1.7811		4.5998
H11	1.8712	3.2044	4.4018	0.9850	2.2688	3.4830	3.4830	5.3225	4.5998	4.5998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.866	C1	C2	H6	107.390
C1	C2	H7	107.390	C1	O4	H11	104.297
C2	C1	O4	111.359	C2	C1	O5	126.007
C2	C3	H8	110.800	C2	C3	H9	111.023
C2	C3	H10	111.023	C3	C2	H6	111.925
C3	C2	H7	111.925	O4	C1	O5	122.635
H6	C2	H7	104.882	H8	C3	H9	108.407
H8	C3	H10	108.407	H9	C3	H10	107.046

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

using model chemistry: PBEPBE/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	0.118
2	C	-0.087
3	C	-0.044
4	O	-0.152
5	O	-0.216
6	H	0.058
7	H	0.058
8	H	0.028
9	H	0.046
10	H	0.046
11	H	0.145

	x	y	z	Total
	-1.396	-0.154	0.000	1.404
CHELPG
AIM
ESP

	x	y	z
x	6.205	-0.173	0.000
y	-0.173	7.148	0.000
z	0.000	0.000	4.438

<r²>	124.963
(<r²>)^1/2	11.179

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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