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	hartrees
Energy at 0K	-268.322480
Energy at 298.15K	-268.329582
HF Energy	-268.322480
Nuclear repulsion energy	178.576262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3785	3639	52.42
2	A'	3144	3022	18.10
3	A'	3062	2944	17.46
4	A'	3054	2936	12.09
5	A'	1856	1784	248.20
6	A'	1494	1437	11.81
7	A'	1450	1394	14.81
8	A'	1417	1362	37.04
9	A'	1407	1353	25.71
10	A'	1310	1259	1.25
11	A'	1177	1132	226.50
12	A'	1090	1048	46.62
13	A'	1013	974	3.59
14	A'	824	792	12.53
15	A'	614	590	20.60
16	A'	466	448	18.95
17	A'	246	237	2.97
18	A"	3149	3027	16.78
19	A"	3090	2971	3.51
20	A"	1488	1430	6.03
21	A"	1274	1225	0.12
22	A"	1103	1060	0.46
23	A"	810	779	20.46
24	A"	669	643	78.54
25	A"	522	502	21.08
26	A"	202	194	0.01
27	A"	38	36	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.572	0.000
C2	-0.599	-0.812	0.000
C3	0.452	-1.911	0.000
O4	-0.959	1.524	0.000
O5	1.175	0.836	0.000
H6	-1.262	-0.884	0.871
H7	-1.262	-0.884	-0.871
H8	-0.024	-2.896	0.000
H9	1.095	-1.838	-0.880
H10	1.095	-1.838	0.880
H11	-0.489	2.370	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5083	2.5244	1.3506	1.2037	2.1144	2.1144	3.4684	2.7900	2.7900	1.8629
C2	1.5083		1.5210	2.3632	2.4207	1.0968	1.0968	2.1621	2.1675	2.1675	3.1835
C3	2.5244	1.5210		3.7135	2.8403	2.1797	2.1797	1.0934	1.0929	1.0929	4.3834
O4	1.3506	2.3632	3.7135		2.2415	2.5782	2.5782	4.5176	4.0366	4.0366	0.9673
O5	1.2037	2.4207	2.8403	2.2415		3.1064	3.1064	3.9191	2.8158	2.8158	2.2633
H6	2.1144	1.0968	2.1797	2.5782	3.1064		1.7422	2.5181	3.0875	2.5426	3.4555
H7	2.1144	1.0968	2.1797	2.5782	3.1064	1.7422		2.5181	2.5426	3.0875	3.4555
H8	3.4684	2.1621	1.0934	4.5176	3.9191	2.5181	2.5181		1.7738	1.7738	5.2863
H9	2.7900	2.1675	1.0929	4.0366	2.8158	3.0875	2.5426	1.7738		1.7610	4.5815
H10	2.7900	2.1675	1.0929	4.0366	2.8158	2.5426	3.0875	1.7738	1.7610		4.5815
H11	1.8629	3.1835	4.3834	0.9673	2.2633	3.4555	3.4555	5.2863	4.5815	4.5815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.891	C1	C2	H6	107.460
C1	C2	H7	107.460	C1	O4	H11	105.773
C2	C1	O4	111.388	C2	C1	O5	126.030
C2	C3	H8	110.515	C2	C3	H9	110.984
C2	C3	H10	110.984	C3	C2	H6	111.721
C3	C2	H7	111.721	O4	C1	O5	122.581
H6	C2	H7	105.160	H8	C3	H9	108.448
H8	C3	H10	108.448	H9	C3	H10	107.349

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.451
2	C	-0.351
3	C	-0.441
4	O	-0.402
5	O	-0.354
6	H	0.163
7	H	0.163
8	H	0.139
9	H	0.158
10	H	0.158
11	H	0.315

	x	y	z	Total
	-1.476	-0.239	0.000	1.495
CHELPG
AIM
ESP

	x	y	z
x	6.009	-0.124	0.000
y	-0.124	6.757	0.000
z	0.000	0.000	4.491

<r²>	123.160
(<r²>)^1/2	11.098

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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