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	hartrees
Energy at 0K	-218.162189
Energy at 298.15K	-218.169925
HF Energy	-218.162189
Nuclear repulsion energy	131.757295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3026	35.78
2	A'	3052	3020	57.21
3	A'	2977	2946	10.80
4	A'	2957	2926	36.22
5	A'	1480	1464	9.95
6	A'	1459	1444	7.77
7	A'	1378	1364	18.77
8	A'	1334	1320	11.18
9	A'	1166	1154	9.53
10	A'	1117	1105	46.61
11	A'	917	908	43.26
12	A'	806	798	12.94
13	A'	463	458	2.73
14	A'	343	339	0.95
15	A'	254	252	0.13
16	A"	3056	3024	20.21
17	A"	3044	3013	0.00
18	A"	2972	2941	16.95
19	A"	1453	1438	0.00
20	A"	1446	1431	0.17
21	A"	1370	1356	37.77
22	A"	1334	1320	2.85
23	A"	1138	1126	14.35
24	A"	917	907	0.20
25	A"	905	895	0.46
26	A"	395	391	6.59
27	A"	214	212	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.239	0.000
F2	-0.882	1.046	0.000
H3	1.137	0.943	0.000
C4	0.284	-0.585	1.275
C5	0.284	-0.585	-1.275
H6	1.202	-1.188	1.354
H7	1.202	-1.188	-1.354
H8	0.225	0.069	2.157
H9	0.225	0.069	-2.157
H10	-0.581	-1.267	1.293
H11	-0.581	-1.267	-1.293

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4183	1.1058	1.5187	1.5187	2.1715	2.1715	2.1649	2.1649	2.1654	2.1654
F2	1.4183		2.0216	2.3768	2.3768	3.3426	3.3426	2.6146	2.6146	2.6672	2.6672
H3	1.1058	2.0216		2.1657	2.1657	2.5263	2.5263	2.4998	2.4998	3.0834	3.0834
C4	1.5187	2.3768	2.1657		2.5509	1.1015	2.8500	1.0998	3.4952	1.1012	2.7949
C5	1.5187	2.3768	2.1657	2.5509		2.8500	1.1015	3.4952	1.0998	2.7949	1.1012
H6	2.1715	3.3426	2.5263	1.1015	2.8500		2.7085	1.7835	3.8559	1.7860	3.1932
H7	2.1715	3.3426	2.5263	2.8500	1.1015	2.7085		3.8559	1.7835	3.1932	1.7860
H8	2.1649	2.6146	2.4998	1.0998	3.4952	1.7835	3.8559		4.3148	1.7836	3.7872
H9	2.1649	2.6146	2.4998	3.4952	1.0998	3.8559	1.7835	4.3148		3.7872	1.7836
H10	2.1654	2.6672	3.0834	1.1012	2.7949	1.7860	3.1932	1.7836	3.7872		2.5869
H11	2.1654	2.6672	3.0834	2.7949	1.1012	3.1932	1.7860	3.7872	1.7836	2.5869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.509	C1	C4	H10	110.467
C1	C5	H7	110.936	C1	C5	H9	110.509
C1	C5	H11	110.467	F2	C1	H3	105.770
F2	C1	C4	107.994	F2	C1	C5	107.994
H3	C1	C4	110.223	H3	C1	C5	110.223
C4	C1	C5	114.238	H7	C5	H9	108.231
H7	C5	H11	108.350	H8	C4	H10	108.258
H9	C5	H11	108.258

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

using model chemistry: PBEPBEultrafine/6-311G*

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	0.056
2	F	-0.258
3	H	0.189
4	C	-0.653
5	C	-0.653
6	H	0.212
7	H	0.212
8	H	0.229
9	H	0.229
10	H	0.219
11	H	0.219

	x	y	z	Total
	1.412	-1.092	0.000	1.785
CHELPG
AIM
ESP

	x	y	z
x	5.243	-0.029	0.000
y	-0.029	5.347	0.000
z	0.000	0.000	6.030

<r²>	86.707
(<r²>)^1/2	9.312

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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