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	hartrees
Energy at 0K	-215.456076
Energy at 298.15K	-215.463580
HF Energy	-215.456076
Nuclear repulsion energy	129.897490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3512	3108	1.71
2	A'	3510	3106	0.76
3	A'	3332	2949	0.32
4	A'	3264	2889	18.11
5	A'	1691	1496	3.42
6	A'	1680	1487	4.01
7	A'	1567	1387	6.21
8	A'	1496	1324	26.20
9	A'	1296	1147	19.47
10	A'	1264	1118	13.90
11	A'	1051	930	1.13
12	A'	878	777	0.24
13	A'	485	429	0.39
14	A'	351	311	0.39
15	A'	215	190	0.01
16	A"	3510	3106	0.00
17	A"	3508	3105	0.51
18	A"	3332	2949	0.48
19	A"	1679	1486	0.18
20	A"	1674	1481	0.48
21	A"	1551	1373	4.58
22	A"	1470	1301	17.16
23	A"	1210	1071	13.30
24	A"	1017	900	0.03
25	A"	1001	886	0.84
26	A"	398	352	1.55
27	A"	184	163	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.259	0.000
F2	-0.845	1.124	0.000
H3	1.205	0.870	0.000
C4	0.266	-0.625	1.292
C5	0.266	-0.625	-1.292
H6	1.164	-1.260	1.313
H7	1.164	-1.260	-1.313
H8	0.264	0.011	2.188
H9	0.264	0.011	-2.188
H10	-0.623	-1.271	1.316
H11	-0.623	-1.271	-1.316

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4085	1.1199	1.5657	1.5657	2.1992	2.1992	2.2023	2.2023	2.2057	2.2057
F2	1.4085		2.0661	2.4425	2.4425	3.3827	3.3827	2.6942	2.6942	2.7421	2.7421
H3	1.1199	2.0661		2.1877	2.1877	2.5021	2.5021	2.5320	2.5320	3.1077	3.1077
C4	1.5657	2.4425	2.1877		2.5836	1.0990	2.8272	1.0994	3.5377	1.0991	2.8303
C5	1.5657	2.4425	2.1877	2.5836		2.8272	1.0990	3.5377	1.0994	2.8303	1.0991
H6	2.1992	3.3827	2.5021	1.0990	2.8272		2.6263	1.7858	3.8318	1.7866	3.1792
H7	2.1992	3.3827	2.5021	2.8272	1.0990	2.6263		3.8318	1.7858	3.1792	1.7866
H8	2.2023	2.6942	2.5320	1.0994	3.5377	1.7858	3.8318		4.3764	1.7862	3.8358
H9	2.2023	2.6942	2.5320	3.5377	1.0994	3.8318	1.7858	4.3764		3.8358	1.7862
H10	2.2057	2.7421	3.1077	1.0991	2.8303	1.7866	3.1792	1.7862	3.8358		2.6330
H11	2.2057	2.7421	3.1077	2.8303	1.0991	3.1792	1.7866	3.8358	1.7862	2.6330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.221	C1	C4	H10	110.508
C1	C5	H7	110.005	C1	C5	H9	110.221
C1	C5	H11	110.508	F2	C1	H3	109.069
F2	C1	C4	110.304	F2	C1	C5	110.304
H3	C1	C4	107.944	H3	C1	C5	107.944
C4	C1	C5	111.192	H7	C5	H9	108.648
H7	C5	H11	108.741	H8	C4	H10	108.670
H9	C5	H11	108.670

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

using model chemistry: B3PW91/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	-0.113
3	H	0.065
4	C	-0.242
5	C	-0.242
6	H	0.081
7	H	0.081
8	H	0.081
9	H	0.081
10	H	0.080
11	H	0.080

	x	y	z	Total
	0.753	-0.680	0.000	1.015
CHELPG
AIM
ESP

	x	y	z
x	2.542	-0.145	0.000
y	-0.145	2.522	0.000
z	0.000	0.000	2.668

<r²>	87.564
(<r²>)^1/2	9.358

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

using model chemistry: B3PW91/STO-3G

States and conformations

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