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	hartrees
Energy at 0K	-51.385618
Energy at 298.15K	-51.392994
HF Energy	-51.385618
Nuclear repulsion energy	100.151277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4084	3689	91.97
2	A'	3268	2953	47.93
3	A'	3216	2905	11.46
4	A'	3198	2889	42.39
5	A'	1978	1787	419.30
6	A'	1632	1474	12.45
7	A'	1604	1449	8.06
8	A'	1568	1417	23.00
9	A'	1536	1387	47.57
10	A'	1427	1290	0.81
11	A'	1298	1173	333.34
12	A'	1177	1063	40.50
13	A'	1070	967	1.36
14	A'	876	791	7.85
15	A'	660	596	33.53
16	A'	493	446	21.48
17	A'	263	238	2.76
18	A"	3286	2969	54.44
19	A"	3249	2935	7.03
20	A"	1624	1467	5.17
21	A"	1393	1259	0.00
22	A"	1213	1096	2.12
23	A"	873	789	19.49
24	A"	694	627	128.37
25	A"	556	502	28.96
26	A"	230	208	0.01
27	A"	51	46	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.578	0.000
C2	-0.600	-0.817	0.000
C3	0.457	-1.925	0.000
O4	-0.949	1.528	0.000
O5	1.163	0.848	0.000
H6	-1.250	-0.887	0.869
H7	-1.250	-0.887	-0.869
H8	-0.029	-2.897	0.000
H9	1.092	-1.860	-0.877
H10	1.092	-1.860	0.877
H11	-0.513	2.374	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5181	2.5448	1.3425	1.1940	2.1121	2.1121	3.4756	2.8116	2.8116	1.8682
C2	1.5181		1.5313	2.3703	2.4242	1.0871	1.0871	2.1575	2.1724	2.1724	3.1921
C3	2.5448	1.5313		3.7282	2.8616	2.1783	2.1783	1.0867	1.0849	1.0849	4.4078
O4	1.3425	2.3703	3.7282		2.2188	2.5833	2.5833	4.5197	4.0510	4.0510	0.9520
O5	1.1940	2.4242	2.8616	2.2188		3.0956	3.0956	3.9303	2.8467	2.8467	2.2675
H6	2.1121	1.0871	2.1783	2.5833	3.0956		1.7371	2.5074	3.0786	2.5361	3.4539
H7	2.1121	1.0871	2.1783	2.5833	3.0956	1.7371		2.5074	2.5361	3.0786	3.4539
H8	3.4756	2.1575	1.0867	4.5197	3.9303	2.5074	2.5074		1.7616	1.7616	5.2939
H9	2.8116	2.1724	1.0849	4.0510	2.8467	3.0786	2.5361	1.7616		1.7533	4.6125
H10	2.8116	2.1724	1.0849	4.0510	2.8467	2.5361	3.0786	1.7616	1.7533		4.6125
H11	1.8682	3.1921	4.4078	0.9520	2.2675	3.4539	3.4539	5.2939	4.6125	4.6125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.129	C1	C2	H6	107.170
C1	C2	H7	107.170	C1	O4	H11	107.802
C2	C1	O4	111.762	C2	C1	O5	126.310
C2	C3	H8	109.830	C2	C3	H9	111.124
C2	C3	H10	111.124	C3	C2	H6	111.460
C3	C2	H7	111.460	O4	C1	O5	121.928
H6	C2	H7	106.063	H8	C3	H9	108.427
H8	C3	H10	108.427	H9	C3	H10	107.816

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

using model chemistry: HF/CEP-121G*

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	0.456
2	C	-0.336
3	C	-0.498
4	O	-0.556
5	O	-0.422
6	H	0.188
7	H	0.188
8	H	0.172
9	H	0.170
10	H	0.170
11	H	0.468

	x	y	z	Total
	-1.694	-0.451	0.000	1.753
CHELPG
AIM
ESP

	x	y	z
x	5.905	-0.039	0.000
y	-0.039	6.061	0.000
z	0.000	0.000	4.489

<r²>	103.083
(<r²>)^1/2	10.153

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

using model chemistry: HF/CEP-121G*

States and conformations

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