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	hartrees
Energy at 0K	-218.377495
Energy at 298.15K	-218.385198
HF Energy	-218.377495
Nuclear repulsion energy	130.293399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3037	66.72
2	A'	3146	3023	58.84
3	A'	3090	2970	25.01
4	A'	3053	2934	12.99
5	A'	1529	1470	18.20
6	A'	1509	1451	10.70
7	A'	1446	1390	21.49
8	A'	1353	1301	15.82
9	A'	1214	1167	18.05
10	A'	1142	1097	42.71
11	A'	923	887	26.37
12	A'	791	761	22.80
13	A'	462	444	3.01
14	A'	345	332	2.20
15	A'	240	231	0.05
16	A"	3152	3030	20.84
17	A"	3138	3016	3.63
18	A"	3049	2930	17.03
19	A"	1510	1452	0.87
20	A"	1499	1440	1.67
21	A"	1433	1377	36.15
22	A"	1388	1334	7.12
23	A"	1184	1138	18.98
24	A"	962	925	0.32
25	A"	949	913	2.44
26	A"	385	370	8.22
27	A"	190	182	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.301	0.234	0.000
F2	-0.929	1.047	0.000
H3	1.120	0.965	0.000
C4	0.301	-0.586	1.287
C5	0.301	-0.586	-1.287
H6	1.228	-1.170	1.365
H7	1.228	-1.170	-1.365
H8	0.230	0.071	2.161
H9	0.230	0.071	-2.161
H10	-0.549	-1.278	1.303
H11	-0.549	-1.278	-1.303

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4741	1.0980	1.5267	1.5267	2.1670	2.1670	2.1686	2.1686	2.1699	2.1699
F2	1.4741		2.0510	2.4160	2.4160	3.3809	3.3809	2.6395	2.6395	2.6918	2.6918
H3	1.0980	2.0510		2.1763	2.1763	2.5371	2.5371	2.5027	2.5027	3.0853	3.0853
C4	1.5267	2.4160	2.1763		2.5748	1.0981	2.8699	1.0957	3.5114	1.0964	2.8129
C5	1.5267	2.4160	2.1763	2.5748		2.8699	1.0981	3.5114	1.0957	2.8129	1.0964
H6	2.1670	3.3809	2.5371	1.0981	2.8699		2.7307	1.7802	3.8694	1.7815	3.2079
H7	2.1670	3.3809	2.5371	2.8699	1.0981	2.7307		3.8694	1.7802	3.2079	1.7815
H8	2.1686	2.6395	2.5027	1.0957	3.5114	1.7802	3.8694		4.3225	1.7787	3.7986
H9	2.1686	2.6395	2.5027	3.5114	1.0957	3.8694	1.7802	4.3225		3.7986	1.7787
H10	2.1699	2.6918	3.0853	1.0964	2.8129	1.7815	3.2079	1.7787	3.7986		2.6062
H11	2.1699	2.6918	3.0853	2.8129	1.0964	3.2079	1.7815	3.7986	1.7787	2.6062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.496	C1	C4	H10	110.561
C1	C5	H7	110.228	C1	C5	H9	110.496
C1	C5	H11	110.561	F2	C1	H3	104.818
F2	C1	C4	107.230	F2	C1	C5	107.230
H3	C1	C4	110.971	H3	C1	C5	110.971
C4	C1	C5	114.968	H7	C5	H9	108.479
H7	C5	H11	108.547	H8	C4	H10	108.467
H9	C5	H11	108.467

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

using model chemistry: B3LYP/LANL2DZ

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	0.123
2	F	-0.298
3	H	0.176
4	C	-0.626
5	C	-0.626
6	H	0.189
7	H	0.189
8	H	0.223
9	H	0.223
10	H	0.213
11	H	0.213

	x	y	z	Total
	2.076	-1.574	0.000	2.605
CHELPG
AIM
ESP

	x	y	z
x	4.643	-0.193	0.000
y	-0.193	4.669	0.000
z	0.000	0.000	5.033

<r²>	87.915
(<r²>)^1/2	9.376

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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