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	hartrees
Energy at 0K	-267.017524
Energy at 298.15K	-267.024537
HF Energy	-267.017524
Nuclear repulsion energy	179.195061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3641	3573	44.17
2	A'	3100	3042	10.08
3	A'	3009	2952	13.87
4	A'	2993	2937	7.14
5	A'	1839	1804	225.72
6	A'	1446	1419	32.60
7	A'	1406	1380	67.54
8	A'	1398	1371	15.35
9	A'	1361	1335	24.71
10	A'	1263	1240	0.16
11	A'	1156	1134	200.10
12	A'	1090	1070	23.20
13	A'	989	970	8.52
14	A'	825	809	18.18
15	A'	600	589	21.37
16	A'	461	452	25.41
17	A'	246	242	3.46
18	A"	3097	3039	8.50
19	A"	3031	2975	1.53
20	A"	1434	1408	9.70
21	A"	1221	1199	0.16
22	A"	1061	1041	0.16
23	A"	788	774	30.54
24	A"	682	669	81.93
25	A"	506	496	20.77
26	A"	191	187	0.04
27	A"	34	34	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.560	0.000
C2	-0.621	-0.797	0.000
C3	0.414	-1.890	0.000
O4	-0.923	1.538	0.000
O5	1.192	0.788	0.000
H6	-1.294	-0.856	0.876
H7	-1.294	-0.856	-0.876
H8	-0.053	-2.886	0.000
H9	1.067	-1.809	-0.883
H10	1.067	-1.809	0.883
H11	-0.401	2.371	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.4925	2.4845	1.3450	1.2134	2.1087	2.1087	3.4466	2.7438	2.7438	1.8550
C2	1.4925		1.5057	2.3547	2.4085	1.1060	1.1060	2.1651	2.1573	2.1573	3.1758
C3	2.4845	1.5057		3.6797	2.7885	2.1807	2.1807	1.1007	1.1011	1.1011	4.3382
O4	1.3450	2.3547	3.6797		2.2438	2.5762	2.5762	4.5092	3.9927	3.9927	0.9830
O5	1.2134	2.4085	2.7885	2.2438		3.1064	3.1064	3.8796	2.7458	2.7458	2.2453
H6	2.1087	1.1060	2.1807	2.5762	3.1064		1.7518	2.5357	3.0947	2.5460	3.4610
H7	2.1087	1.1060	2.1807	2.5762	3.1064	1.7518		2.5357	2.5460	3.0947	3.4610
H8	3.4466	2.1651	1.1007	4.5092	3.8796	2.5357	2.5357		1.7877	1.7877	5.2688
H9	2.7438	2.1573	1.1011	3.9927	2.7458	3.0947	2.5460	1.7877		1.7666	4.5171
H10	2.7438	2.1573	1.1011	3.9927	2.7458	2.5460	3.0947	1.7877	1.7666		4.5171
H11	1.8550	3.1758	4.3382	0.9830	2.2453	3.4610	3.4610	5.2688	4.5171	4.5171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.925	C1	C2	H6	107.552
C1	C2	H7	107.552	C1	O4	H11	104.579
C2	C1	O4	112.061	C2	C1	O5	125.449
C2	C3	H8	111.396	C2	C3	H9	110.743
C2	C3	H10	110.743	C3	C2	H6	112.326
C3	C2	H7	112.326	O4	C1	O5	122.490
H6	C2	H7	104.741	H8	C3	H9	108.565
H8	C3	H10	108.565	H9	C3	H10	106.676

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

using model chemistry: LSDA/6-31G**

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	0.467
2	C	-0.335
3	C	-0.421
4	O	-0.448
5	O	-0.406
6	H	0.175
7	H	0.175
8	H	0.136
9	H	0.161
10	H	0.161
11	H	0.336

	x	y	z	Total
	-1.449	-0.086	0.000	1.452
CHELPG
AIM
ESP

	x	y	z
x	5.997	-0.075	0.000
y	-0.075	6.745	0.000
z	0.000	0.000	4.288

<r²>	121.671
(<r²>)^1/2	11.030

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

using model chemistry: LSDA/6-31G**

States and conformations

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