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	hartrees
Energy at 0K	-215.298570
Energy at 298.15K	-215.306093
HF Energy	-215.298570
Nuclear repulsion energy	130.336192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3544	3126	0.98
2	A'	3543	3125	0.58
3	A'	3363	2967	0.26
4	A'	3303	2913	16.39
5	A'	1700	1500	3.38
6	A'	1689	1490	4.30
7	A'	1578	1392	7.33
8	A'	1510	1332	26.27
9	A'	1311	1157	18.40
10	A'	1275	1125	13.99
11	A'	1065	939	0.79
12	A'	893	787	0.27
13	A'	489	431	0.41
14	A'	353	311	0.41
15	A'	214	188	0.01
16	A"	3543	3125	0.01
17	A"	3541	3124	0.31
18	A"	3363	2966	0.31
19	A"	1688	1489	0.24
20	A"	1683	1484	0.41
21	A"	1564	1379	5.98
22	A"	1483	1308	16.06
23	A"	1226	1081	12.47
24	A"	1029	907	0.01
25	A"	1009	890	1.09
26	A"	401	353	1.62
27	A"	179	158	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.260	0.000
F2	-0.844	1.119	0.000
H3	1.201	0.871	0.000
C4	0.266	-0.623	1.286
C5	0.266	-0.623	-1.286
H6	1.162	-1.255	1.306
H7	1.162	-1.255	-1.306
H8	0.262	0.011	2.182
H9	0.262	0.011	-2.182
H10	-0.621	-1.268	1.307
H11	-0.621	-1.268	-1.307

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4038	1.1175	1.5596	1.5596	2.1919	2.1919	2.1961	2.1961	2.1979	2.1979
F2	1.4038		2.0604	2.4332	2.4332	3.3717	3.3717	2.6855	2.6855	2.7311	2.7311
H3	1.1175	2.0604		2.1817	2.1817	2.4956	2.4956	2.5265	2.5265	3.0995	3.0995
C4	1.5596	2.4332	2.1817		2.5719	1.0970	2.8149	1.0974	3.5253	1.0972	2.8159
C5	1.5596	2.4332	2.1817	2.5719		2.8149	1.0970	3.5253	1.0974	2.8159	1.0972
H6	2.1919	3.3717	2.4956	1.0970	2.8149		2.6130	1.7830	3.8186	1.7834	3.1644
H7	2.1919	3.3717	2.4956	2.8149	1.0970	2.6130		3.8186	1.7830	3.1644	1.7834
H8	2.1961	2.6855	2.5265	1.0974	3.5253	1.7830	3.8186		4.3638	1.7833	3.8199
H9	2.1961	2.6855	2.5265	3.5253	1.0974	3.8186	1.7830	4.3638		3.8199	1.7833
H10	2.1979	2.7311	3.0995	1.0972	2.8159	1.7834	3.1644	1.7833	3.8199		2.6150
H11	2.1979	2.7311	3.0995	2.8159	1.0972	3.1644	1.7834	3.8199	1.7833	2.6150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.270	C1	C4	H10	110.428
C1	C5	H7	109.970	C1	C5	H9	110.270
C1	C5	H11	110.428	F2	C1	H3	109.086
F2	C1	C4	110.271	F2	C1	C5	110.271
H3	C1	C4	108.028	H3	C1	C5	108.028
C4	C1	C5	111.078	H7	C5	H9	108.691
H7	C5	H11	108.737	H8	C4	H10	108.699
H9	C5	H11	108.699

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

using model chemistry: PBE1PBE/STO-3G

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	0.048
2	F	-0.115
3	H	0.067
4	C	-0.246
5	C	-0.246
6	H	0.082
7	H	0.082
8	H	0.083
9	H	0.083
10	H	0.082
11	H	0.082

	x	y	z	Total
	0.767	-0.692	0.000	1.033
CHELPG
AIM
ESP

	x	y	z
x	2.515	-0.139	0.000
y	-0.139	2.485	0.000
z	0.000	0.000	2.617

<r²>	87.024
(<r²>)^1/2	9.329

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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