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	hartrees
Energy at 0K	-268.353038
Energy at 298.15K	-268.360165
HF Energy	-268.353038
Nuclear repulsion energy	178.499258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3823	3639	69.35
2	A'	3168	3015	18.09
3	A'	3085	2936	19.05
4	A'	3080	2932	12.44
5	A'	1856	1767	318.19
6	A'	1509	1436	14.24
7	A'	1466	1395	16.88
8	A'	1437	1368	22.41
9	A'	1420	1351	63.15
10	A'	1309	1246	6.22
11	A'	1189	1131	245.48
12	A'	1104	1051	49.42
13	A'	1025	976	3.13
14	A'	833	793	11.65
15	A'	618	588	19.89
16	A'	471	448	21.61
17	A'	248	237	2.97
18	A"	3174	3021	17.66
19	A"	3119	2969	2.40
20	A"	1502	1430	9.01
21	A"	1286	1224	0.07
22	A"	1112	1059	0.28
23	A"	817	777	19.95
24	A"	662	630	96.92
25	A"	523	498	26.94
26	A"	208	198	0.00
27	A"	37	36	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.570	0.000
C2	-0.599	-0.810	0.000
C3	0.444	-1.915	0.000
O4	-0.953	1.526	0.000
O5	1.179	0.836	0.000
H6	-1.259	-0.878	0.871
H7	-1.259	-0.878	-0.871
H8	-0.041	-2.894	0.000
H9	1.087	-1.850	-0.880
H10	1.087	-1.850	0.880
H11	-0.495	2.379	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5045	2.5246	1.3502	1.2087	2.1076	2.1076	3.4639	2.7947	2.7947	1.8756
C2	1.5045		1.5192	2.3635	2.4229	1.0956	1.0956	2.1566	2.1669	2.1669	3.1911
C3	2.5246	1.5192		3.7144	2.8477	2.1765	2.1765	1.0923	1.0917	1.0917	4.3958
O4	1.3502	2.3635	3.7144		2.2411	2.5757	2.5757	4.5131	4.0415	4.0415	0.9679
O5	1.2087	2.4229	2.8477	2.2411		3.1054	3.1054	3.9243	2.8277	2.8277	2.2768
H6	2.1076	1.0956	2.1765	2.5757	3.1054		1.7424	2.5111	3.0848	2.5396	3.4572
H7	2.1076	1.0956	2.1765	2.5757	3.1054	1.7424		2.5111	2.5396	3.0848	3.4572
H8	3.4639	2.1566	1.0923	4.5131	3.9243	2.5111	2.5111		1.7712	1.7712	5.2923
H9	2.7947	2.1669	1.0917	4.0415	2.8277	3.0848	2.5396	1.7712		1.7600	4.5999
H10	2.7947	2.1669	1.0917	4.0415	2.8277	2.5396	3.0848	1.7712	1.7600		4.5999
H11	1.8756	3.1911	4.3958	0.9679	2.2768	3.4572	3.4572	5.2923	4.5999	4.5999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.215	C1	C2	H6	107.257
C1	C2	H7	107.257	C1	O4	H11	106.859
C2	C1	O4	111.656	C2	C1	O5	126.157
C2	C3	H8	110.271	C2	C3	H9	111.127
C2	C3	H10	111.127	C3	C2	H6	111.658
C3	C2	H7	111.658	O4	C1	O5	122.187
H6	C2	H7	105.346	H8	C3	H9	108.389
H8	C3	H10	108.389	H9	C3	H10	107.426

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

using model chemistry: mPW1PW91/6-31+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	0.358
2	C	-0.185
3	C	-0.594
4	O	-0.439
5	O	-0.453
6	H	0.200
7	H	0.200
8	H	0.168
9	H	0.186
10	H	0.186
11	H	0.371

	x	y	z	Total
	-1.607	-0.440	0.000	1.667
CHELPG
AIM
ESP

	x	y	z
x	6.765	-0.109	0.000
y	-0.109	7.046	0.000
z	0.000	0.000	4.859

<r²>	123.916
(<r²>)^1/2	11.132

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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