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	hartrees
Energy at 0K	-268.161040
Energy at 298.15K	-268.168221
HF Energy	-268.161040
Nuclear repulsion energy	178.998002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3791	3633	38.73
2	A'	3148	3018	24.11
3	A'	3073	2945	17.21
4	A'	3069	2942	17.31
5	A'	1870	1792	291.34
6	A'	1517	1454	16.21
7	A'	1472	1411	19.24
8	A'	1442	1383	26.14
9	A'	1425	1366	45.97
10	A'	1329	1274	1.86
11	A'	1201	1151	266.32
12	A'	1108	1062	40.09
13	A'	1026	984	3.41
14	A'	836	802	13.81
15	A'	625	599	22.07
16	A'	474	454	21.91
17	A'	251	241	2.78
18	A"	3153	3022	25.13
19	A"	3101	2972	4.09
20	A"	1510	1448	9.79
21	A"	1294	1241	0.15
22	A"	1119	1073	0.45
23	A"	821	787	26.49
24	A"	691	662	104.82
25	A"	529	507	23.26
26	A"	212	203	0.00
27	A"	44	42	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.570	0.000
C2	-0.597	-0.810	0.000
C3	0.450	-1.906	0.000
O4	-0.955	1.519	0.000
O5	1.172	0.834	0.000
H6	-1.260	-0.881	0.870
H7	-1.260	-0.881	-0.870
H8	-0.022	-2.891	0.000
H9	1.094	-1.836	-0.879
H10	1.094	-1.836	0.879
H11	-0.500	2.371	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5030	2.5161	1.3465	1.2015	2.1091	2.1091	3.4606	2.7850	2.7850	1.8693
C2	1.5030		1.5159	2.3560	2.4150	1.0957	1.0957	2.1591	2.1647	2.1647	3.1820
C3	2.5161	1.5159		3.7018	2.8337	2.1747	2.1747	1.0925	1.0918	1.0918	4.3809
O4	1.3465	2.3560	3.7018		2.2345	2.5711	2.5711	4.5074	4.0282	4.0282	0.9658
O5	1.2015	2.4150	2.8337	2.2345		3.1005	3.1005	3.9120	2.8121	2.8121	2.2707
H6	2.1091	1.0957	2.1747	2.5711	3.1005		1.7394	2.5152	3.0837	2.5402	3.4511
H7	2.1091	1.0957	2.1747	2.5711	3.1005	1.7394		2.5152	2.5402	3.0837	3.4511
H8	3.4606	2.1591	1.0925	4.5074	3.9120	2.5152	2.5152		1.7698	1.7698	5.2834
H9	2.7850	2.1647	1.0918	4.0282	2.8121	3.0837	2.5402	1.7698		1.7573	4.5836
H10	2.7850	2.1647	1.0918	4.0282	2.8121	2.5402	3.0837	1.7698	1.7573		4.5836
H11	1.8693	3.1820	4.3809	0.9658	2.2707	3.4511	3.4511	5.2834	4.5836	4.5836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.906	C1	C2	H6	107.470
C1	C2	H7	107.470	C1	O4	H11	106.719
C2	C1	O4	111.422	C2	C1	O5	126.131
C2	C3	H8	110.694	C2	C3	H9	111.177
C2	C3	H10	111.177	C3	C2	H6	111.744
C3	C2	H7	111.744	O4	C1	O5	122.447
H6	C2	H7	105.071	H8	C3	H9	108.239
H8	C3	H10	108.239	H9	C3	H10	107.173

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

using model chemistry: PBE1PBE/6-311G*

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	0.449
2	C	-0.554
3	C	-0.660
4	O	-0.515
5	O	-0.342
6	H	0.258
7	H	0.258
8	H	0.227
9	H	0.238
10	H	0.238
11	H	0.403

	x	y	z	Total
	-1.455	-0.163	0.000	1.465
CHELPG
AIM
ESP

	x	y	z
x	6.087	-0.136	0.000
y	-0.136	6.627	0.000
z	0.000	0.000	4.385

<r²>	123.084
(<r²>)^1/2	11.094

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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