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	hartrees
Energy at 0K	-218.165505
Energy at 298.15K	-218.173353
HF Energy	-217.963539
Nuclear repulsion energy	132.192651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3026	26.53
2	A'	3155	3021	44.81
3	A'	3068	2938	4.96
4	A'	3060	2930	40.79
5	A'	1500	1437	4.66
6	A'	1478	1416	5.73
7	A'	1413	1353	17.36
8	A'	1373	1315	13.24
9	A'	1202	1151	11.70
10	A'	1156	1107	47.23
11	A'	964	924	38.56
12	A'	834	798	11.84
13	A'	476	456	2.81
14	A'	350	336	0.83
15	A'	262	251	0.16
16	A"	3158	3024	15.40
17	A"	3148	3015	0.00
18	A"	3064	2934	14.90
19	A"	1475	1413	0.06
20	A"	1469	1407	0.29
21	A"	1414	1354	30.05
22	A"	1371	1313	2.45
23	A"	1174	1124	13.00
24	A"	943	903	0.00
25	A"	931	892	0.36
26	A"	405	388	7.02
27	A"	217	208	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.242	0.000
F2	-0.874	1.044	0.000
H3	1.139	0.936	0.000
C4	0.281	-0.585	1.272
C5	0.281	-0.585	-1.272
H6	1.198	-1.190	1.339
H7	1.198	-1.190	-1.339
H8	0.228	0.069	2.154
H9	0.228	0.069	-2.154
H10	-0.588	-1.261	1.287
H11	-0.588	-1.261	-1.287

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4059	1.1041	1.5171	1.5171	2.1645	2.1645	2.1619	2.1619	2.1612	2.1612
F2	1.4059		2.0166	2.3671	2.3671	3.3280	3.3280	2.6089	2.6089	2.6552	2.6552
H3	1.1041	2.0166		2.1607	2.1607	2.5136	2.5136	2.4946	2.4946	3.0770	3.0770
C4	1.5171	2.3671	2.1607		2.5440	1.1008	2.8329	1.0995	3.4886	1.1010	2.7859
C5	1.5171	2.3671	2.1607	2.5440		2.8329	1.1008	3.4886	1.0995	2.7859	1.1010
H6	2.1645	3.3280	2.5136	1.1008	2.8329		2.6784	1.7860	3.8380	1.7877	3.1766
H7	2.1645	3.3280	2.5136	2.8329	1.1008	2.6784		3.8380	1.7860	3.1766	1.7877
H8	2.1619	2.6089	2.4946	1.0995	3.4886	1.7860	3.8380		4.3087	1.7855	3.7789
H9	2.1619	2.6089	2.4946	3.4886	1.0995	3.8380	1.7860	4.3087		3.7789	1.7855
H10	2.1612	2.6552	3.0770	1.1010	2.7859	1.7877	3.1766	1.7855	3.7789		2.5743
H11	2.1612	2.6552	3.0770	2.7859	1.1010	3.1766	1.7877	3.7789	1.7855	2.5743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.408	C1	C4	H10	110.263
C1	C5	H7	110.541	C1	C5	H9	110.408
C1	C5	H11	110.263	F2	C1	H3	106.291
F2	C1	C4	108.099	F2	C1	C5	108.099
H3	C1	C4	110.037	H3	C1	C5	110.037
C4	C1	C5	113.954	H7	C5	H9	108.529
H7	C5	H11	108.572	H8	C4	H10	108.466
H9	C5	H11	108.466

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

using model chemistry: B2PLYP/cc-pVDZ

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	0.130
2	F	-0.273
3	H	0.007
4	C	-0.030
5	C	-0.030
6	H	0.026
7	H	0.026
8	H	0.037
9	H	0.037
10	H	0.035
11	H	0.035

	x	y	z	Total
	1.391	-1.097	0.000	1.771
CHELPG
AIM
ESP

	x	y	z
x	4.958	-0.022	0.000
y	-0.022	5.028	0.000
z	0.000	0.000	5.609

<r²>	86.124
(<r²>)^1/2	9.280

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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