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	hartrees
Energy at 0K	-218.250850
Energy at 298.15K	-218.258625
HF Energy	-218.250850
Nuclear repulsion energy	131.736843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3025	41.08
2	A'	3079	3019	62.91
3	A'	3002	2943	11.12
4	A'	2970	2912	49.89
5	A'	1514	1484	4.80
6	A'	1494	1465	4.29
7	A'	1414	1387	12.02
8	A'	1369	1342	18.58
9	A'	1189	1165	8.78
10	A'	1144	1121	44.20
11	A'	938	920	44.25
12	A'	812	796	7.80
13	A'	471	462	2.44
14	A'	347	340	1.01
15	A'	261	256	0.10
16	A"	3084	3023	22.73
17	A"	3071	3011	0.23
18	A"	2997	2938	20.47
19	A"	1489	1460	0.00
20	A"	1482	1453	0.05
21	A"	1403	1376	21.31
22	A"	1366	1339	9.03
23	A"	1146	1123	14.88
24	A"	936	918	0.37
25	A"	920	902	0.12
26	A"	397	390	5.87
27	A"	217	213	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.244	0.000
F2	-0.876	1.053	0.000
H3	1.145	0.932	0.000
C4	0.281	-0.589	1.276
C5	0.281	-0.589	-1.276
H6	1.196	-1.196	1.339
H7	1.196	-1.196	-1.339
H8	0.232	0.060	2.161
H9	0.232	0.060	-2.161
H10	-0.586	-1.265	1.290
H11	-0.586	-1.265	-1.290

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4120	1.1040	1.5246	1.5246	2.1695	2.1695	2.1692	2.1692	2.1668	2.1668
F2	1.4120		2.0247	2.3804	2.3804	3.3390	3.3390	2.6236	2.6236	2.6686	2.6686
H3	1.1040	2.0247		2.1657	2.1657	2.5155	2.5155	2.5026	2.5026	3.0804	3.0804
C4	1.5246	2.3804	2.1657		2.5526	1.0999	2.8366	1.0984	3.4983	1.0996	2.7919
C5	1.5246	2.3804	2.1657	2.5526		2.8366	1.0999	3.4983	1.0984	2.7919	1.0996
H6	2.1695	3.3390	2.5155	1.0999	2.8366		2.6782	1.7843	3.8416	1.7845	3.1771
H7	2.1695	3.3390	2.5155	2.8366	1.0999	2.6782		3.8416	1.7843	3.1771	1.7845
H8	2.1692	2.6236	2.5026	1.0984	3.4983	1.7843	3.8416		4.3216	1.7843	3.7859
H9	2.1692	2.6236	2.5026	3.4983	1.0984	3.8416	1.7843	4.3216		3.7859	1.7843
H10	2.1668	2.6686	3.0804	1.0996	2.7919	1.7845	3.1771	1.7843	3.7859		2.5799
H11	2.1668	2.6686	3.0804	2.7919	1.0996	3.1771	1.7845	3.7859	1.7843	2.5799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.532	C1	C4	H10	110.271
C1	C5	H7	110.466	C1	C5	H9	110.532
C1	C5	H11	110.271	F2	C1	H3	106.524
F2	C1	C4	108.252	F2	C1	C5	108.252
H3	C1	C4	109.927	H3	C1	C5	109.927
C4	C1	C5	113.682	H7	C5	H9	108.519
H7	C5	H11	108.451	H8	C4	H10	108.538
H9	C5	H11	108.538

All results from a given calculation for CH₃CHFCH₃ (2-Fluoropropane)

using model chemistry: B97D3/6-31G*

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	0.210
2	F	-0.318
3	H	0.124
4	C	-0.479
5	C	-0.479
6	H	0.147
7	H	0.147
8	H	0.164
9	H	0.164
10	H	0.159
11	H	0.159

	x	y	z	Total
	1.285	-1.054	0.000	1.662
CHELPG
AIM
ESP

	x	y	z
x	4.898	-0.047	0.000
y	-0.047	4.954	0.000
z	0.000	0.000	5.477

<r²>	86.325
(<r²>)^1/2	9.291

All results from a given calculation for CH3CHFCH3 (2-Fluoropropane)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for CH₃CHFCH₃ (2-Fluoropropane)