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	hartrees
Energy at 0K	-268.189012
Energy at 298.15K	-268.196034
HF Energy	-268.189012
Nuclear repulsion energy	177.453075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3621	3596	37.76
2	A'	3056	3035	18.12
3	A'	2986	2965	20.05
4	A'	2974	2953	10.31
5	A'	1763	1751	241.34
6	A'	1451	1441	10.31
7	A'	1405	1396	17.05
8	A'	1367	1358	5.28
9	A'	1355	1346	45.20
10	A'	1263	1254	0.59
11	A'	1121	1114	189.26
12	A'	1051	1043	92.87
13	A'	987	981	3.07
14	A'	794	789	11.35
15	A'	591	587	14.84
16	A'	453	450	19.47
17	A'	242	241	2.76
18	A"	3059	3038	18.46
19	A"	3001	2980	2.94
20	A"	1442	1432	7.56
21	A"	1238	1230	0.07
22	A"	1068	1060	0.10
23	A"	786	780	15.95
24	A"	648	643	73.19
25	A"	506	502	20.74
26	A"	194	193	0.02
27	A"	48	48	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.572	0.000
C2	-0.595	-0.818	0.000
C3	0.457	-1.920	0.000
O4	-0.975	1.529	0.000
O5	1.183	0.845	0.000
H6	-1.261	-0.890	0.875
H7	-1.261	-0.890	-0.875
H8	-0.021	-2.908	0.000
H9	1.103	-1.847	-0.884
H10	1.103	-1.847	0.884
H11	-0.498	2.383	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5116	2.5331	1.3664	1.2145	2.1198	2.1198	3.4799	2.8020	2.8020	1.8790
C2	1.5116		1.5237	2.3773	2.4349	1.1016	1.1016	2.1678	2.1741	2.1741	3.2026
C3	2.5331	1.5237		3.7343	2.8589	2.1854	2.1854	1.0978	1.0973	1.0973	4.4080
O4	1.3664	2.3773	3.7343		2.2640	2.5886	2.5886	4.5385	4.0622	4.0622	0.9783
O5	1.2145	2.4349	2.8589	2.2640		3.1230	3.1230	3.9419	2.8352	2.8352	2.2790
H6	2.1198	1.1016	2.1854	2.5886	3.1230		1.7490	2.5245	3.0981	2.5509	3.4735
H7	2.1198	1.1016	2.1854	2.5886	3.1230	1.7490		2.5245	2.5509	3.0981	3.4735
H8	3.4799	2.1678	1.0978	4.5385	3.9419	2.5245	2.5245		1.7805	1.7805	5.3129
H9	2.8020	2.1741	1.0973	4.0622	2.8352	3.0981	2.5509	1.7805		1.7674	4.6094
H10	2.8020	2.1741	1.0973	4.0622	2.8352	2.5509	3.0981	1.7805	1.7674		4.6094
H11	1.8790	3.2026	4.4080	0.9783	2.2790	3.4735	3.4735	5.3129	4.6094	4.6094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.138	C1	C2	H6	107.385
C1	C2	H7	107.385	C1	O4	H11	105.319
C2	C1	O4	111.284	C2	C1	O5	126.206
C2	C3	H8	110.515	C2	C3	H9	111.048
C2	C3	H10	111.048	C3	C2	H6	111.694
C3	C2	H7	111.694	O4	C1	O5	122.510
H6	C2	H7	105.092	H8	C3	H9	108.413
H8	C3	H10	108.413	H9	C3	H10	107.286

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	0.244
2	C	-0.193
3	C	-0.281
4	O	-0.232
5	O	-0.271
6	H	0.113
7	H	0.113
8	H	0.095
9	H	0.104
10	H	0.104
11	H	0.204

	x	y	z	Total
	-1.488	-0.321	0.000	1.522
CHELPG
AIM
ESP

	x	y	z
x	6.858	-0.216	0.000
y	-0.216	7.824	0.000
z	0.000	0.000	5.076

<r²>	124.952
(<r²>)^1/2	11.178

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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