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	hartrees
Energy at 0K	-218.372643
Energy at 298.15K	-218.380448
HF Energy	-218.372643
Nuclear repulsion energy	133.298919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3154	26.01
2	A'	3149	3149	41.25
3	A'	3068	3068	9.45
4	A'	3060	3060	25.05
5	A'	1507	1507	6.77
6	A'	1489	1489	6.69
7	A'	1413	1413	19.91
8	A'	1373	1373	9.78
9	A'	1198	1198	12.39
10	A'	1158	1158	59.20
11	A'	963	963	42.59
12	A'	836	836	10.46
13	A'	470	470	2.89
14	A'	343	343	0.86
15	A'	250	250	0.06
16	A"	3152	3152	15.96
17	A"	3142	3142	0.04
18	A"	3065	3065	13.35
19	A"	1483	1483	0.01
20	A"	1478	1478	0.00
21	A"	1411	1411	31.67
22	A"	1374	1374	0.76
23	A"	1172	1172	14.08
24	A"	940	940	0.00
25	A"	927	927	0.74
26	A"	406	406	6.44
27	A"	211	211	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	0.241	0.000
F2	-0.867	1.038	0.000
H3	1.123	0.932	0.000
C4	0.278	-0.581	1.262
C5	0.278	-0.581	-1.262
H6	1.188	-1.175	1.326
H7	1.188	-1.175	-1.326
H8	0.225	0.062	2.137
H9	0.225	0.062	-2.137
H10	-0.576	-1.256	1.273
H11	-0.576	-1.256	-1.273

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3955	1.0916	1.5059	1.5059	2.1422	2.1422	2.1450	2.1450	2.1421	2.1421
F2	1.3955		1.9932	2.3507	2.3507	3.2981	3.2981	2.5907	2.5907	2.6394	2.6394
H3	1.0916	1.9932		2.1437	2.1437	2.4899	2.4899	2.4758	2.4758	3.0482	3.0482
C4	1.5059	2.3507	2.1437		2.5239	1.0883	2.8065	1.0870	3.4595	1.0883	2.7585
C5	1.5059	2.3507	2.1437	2.5239		2.8065	1.0883	3.4595	1.0870	2.7585	1.0883
H6	2.1422	3.2981	2.4899	1.0883	2.8065		2.6514	1.7648	3.8008	1.7663	3.1415
H7	2.1422	3.2981	2.4899	2.8065	1.0883	2.6514		3.8008	1.7648	3.1415	1.7663
H8	2.1450	2.5907	2.4758	1.0870	3.4595	1.7648	3.8008		4.2737	1.7675	3.7421
H9	2.1450	2.5907	2.4758	3.4595	1.0870	3.8008	1.7648	4.2737		3.7421	1.7675
H10	2.1421	2.6394	3.0482	1.0883	2.7585	1.7663	3.1415	1.7675	3.7421		2.5456
H11	2.1421	2.6394	3.0482	2.7585	1.0883	3.1415	1.7663	3.7421	1.7675	2.5456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.590	C1	C4	H10	110.285
C1	C5	H7	110.291	C1	C5	H9	110.590
C1	C5	H11	110.285	F2	C1	H3	105.881
F2	C1	C4	108.164	F2	C1	C5	108.164
H3	C1	C4	110.213	H3	C1	C5	110.213
C4	C1	C5	113.855	H7	C5	H9	108.447
H7	C5	H11	108.485	H8	C4	H10	108.683
H9	C5	H11	108.683

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

using model chemistry: B1B95/Def2TZVPP

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	0.175
2	F	-0.248
3	H	0.055
4	C	-0.278
5	C	-0.278
6	H	0.086
7	H	0.086
8	H	0.106
9	H	0.106
10	H	0.095
11	H	0.095

	x	y	z	Total
	1.497	-1.191	0.000	1.914
CHELPG
AIM
ESP

	x	y	z
x	5.490	-0.073	0.000
y	-0.073	5.611	0.000
z	0.000	0.000	6.245

<r²>	84.931
(<r²>)^1/2	9.216

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

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