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	hartrees
Energy at 0K	-217.195653
Energy at 298.15K	-217.203469
HF Energy	-217.195653
Nuclear repulsion energy	131.401167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3029	43.91
2	A'	3136	3026	27.98
3	A'	3066	2958	5.85
4	A'	3044	2937	34.41
5	A'	1578	1523	10.02
6	A'	1557	1502	6.63
7	A'	1471	1420	12.17
8	A'	1404	1355	20.26
9	A'	1234	1190	13.83
10	A'	1186	1144	29.00
11	A'	967	933	24.88
12	A'	822	793	2.47
13	A'	461	445	1.94
14	A'	347	335	1.58
15	A'	256	247	0.16
16	A"	3134	3024	13.22
17	A"	3129	3019	2.00
18	A"	3062	2954	11.81
19	A"	1554	1500	0.30
20	A"	1544	1490	0.83
21	A"	1456	1404	13.59
22	A"	1418	1368	19.00
23	A"	1164	1123	19.05
24	A"	986	951	1.68
25	A"	954	920	0.04
26	A"	369	356	6.59
27	A"	220	212	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.291	0.252	0.000
F2	-0.900	1.050	0.000
H3	1.155	0.928	0.000
C4	0.291	-0.592	1.274
C5	0.291	-0.592	-1.274
H6	1.202	-1.195	1.333
H7	1.202	-1.195	-1.333
H8	0.233	0.056	2.154
H9	0.233	0.056	-2.154
H10	-0.579	-1.257	1.273
H11	-0.579	-1.257	-1.273

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4327	1.0973	1.5278	1.5278	2.1679	2.1679	2.1635	2.1635	2.1572	2.1572
F2	1.4327		2.0581	2.3944	2.3944	3.3509	3.3509	2.6289	2.6289	2.6540	2.6540
H3	1.0973	2.0581		2.1631	2.1631	2.5069	2.5069	2.4998	2.4998	3.0660	3.0660
C4	1.5278	2.3944	2.1631		2.5473	1.0941	2.8262	1.0940	3.4885	1.0946	2.7722
C5	1.5278	2.3944	2.1631	2.5473		2.8262	1.0941	3.4885	1.0940	2.7722	1.0946
H6	2.1679	3.3509	2.5069	1.0941	2.8262		2.6657	1.7817	3.8284	1.7826	3.1568
H7	2.1679	3.3509	2.5069	2.8262	1.0941	2.6657		3.8284	1.7817	3.1568	1.7826
H8	2.1635	2.6289	2.4998	1.0940	3.4885	1.7817	3.8284		4.3076	1.7769	3.7585
H9	2.1635	2.6289	2.4998	3.4885	1.0940	3.8284	1.7817	4.3076		3.7585	1.7769
H10	2.1572	2.6540	3.0660	1.0946	2.7722	1.7826	3.1568	1.7769	3.7585		2.5465
H11	2.1572	2.6540	3.0660	2.7722	1.0946	3.1568	1.7826	3.7585	1.7769	2.5465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.114	C1	C4	H10	109.583
C1	C5	H7	110.457	C1	C5	H9	110.114
C1	C5	H11	109.583	F2	C1	H3	108.147
F2	C1	C4	107.909	F2	C1	C5	107.909
H3	C1	C4	109.888	H3	C1	C5	109.888
C4	C1	C5	112.950	H7	C5	H9	109.029
H7	C5	H11	109.062	H8	C4	H10	108.559
H9	C5	H11	108.559

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

using model chemistry: B3LYP/3-21G

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	0.083
2	F	-0.307
3	H	0.185
4	C	-0.577
5	C	-0.577
6	H	0.187
7	H	0.187
8	H	0.206
9	H	0.206
10	H	0.203
11	H	0.203

	x	y	z	Total
	1.408	-1.106	0.000	1.790
CHELPG
AIM
ESP

	x	y	z
x	4.499	-0.072	0.000
y	-0.072	4.463	0.000
z	0.000	0.000	4.899

<r²>	86.633
(<r²>)^1/2	9.308

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

using model chemistry: B3LYP/3-21G

States and conformations

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