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	hartrees
Energy at 0K	-216.970225
Energy at 298.15K	-216.978063
HF Energy	-216.970225
Nuclear repulsion energy	131.897212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3041	30.71
2	A'	3164	3037	25.48
3	A'	3082	2959	5.64
4	A'	3068	2945	31.87
5	A'	1576	1513	12.73
6	A'	1553	1491	8.20
7	A'	1469	1410	17.76
8	A'	1406	1350	20.52
9	A'	1239	1190	17.74
10	A'	1195	1147	34.00
11	A'	986	947	19.81
12	A'	839	806	2.61
13	A'	465	447	1.98
14	A'	350	336	1.82
15	A'	261	251	0.14
16	A"	3163	3036	9.98
17	A"	3158	3031	2.56
18	A"	3079	2956	10.02
19	A"	1549	1487	0.49
20	A"	1539	1477	1.04
21	A"	1453	1394	23.28
22	A"	1420	1363	17.82
23	A"	1180	1133	19.66
24	A"	987	947	1.66
25	A"	963	924	0.30
26	A"	372	358	6.44
27	A"	221	212	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.289	0.253	0.000
F2	-0.894	1.049	0.000
H3	1.155	0.927	0.000
C4	0.289	-0.591	1.264
C5	0.289	-0.591	-1.264
H6	1.198	-1.197	1.319
H7	1.198	-1.197	-1.319
H8	0.234	0.052	2.149
H9	0.234	0.052	-2.149
H10	-0.583	-1.254	1.261
H11	-0.583	-1.254	-1.261

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4257	1.0977	1.5201	1.5201	2.1607	2.1607	2.1587	2.1587	2.1496	2.1496
F2	1.4257		2.0527	2.3845	2.3845	3.3407	3.3407	2.6239	2.6239	2.6439	2.6439
H3	1.0977	2.0527		2.1572	2.1572	2.5008	2.5008	2.4963	2.4963	3.0607	3.0607
C4	1.5201	2.3845	2.1572		2.5288	1.0942	2.8050	1.0942	3.4733	1.0950	2.7529
C5	1.5201	2.3845	2.1572	2.5288		2.8050	1.0942	3.4733	1.0942	2.7529	1.0950
H6	2.1607	3.3407	2.5008	1.0942	2.8050		2.6379	1.7820	3.8094	1.7826	3.1357
H7	2.1607	3.3407	2.5008	2.8050	1.0942	2.6379		3.8094	1.7820	3.1357	1.7826
H8	2.1587	2.6239	2.4963	1.0942	3.4733	1.7820	3.8094		4.2972	1.7771	3.7415
H9	2.1587	2.6239	2.4963	3.4733	1.0942	3.8094	1.7820	4.2972		3.7415	1.7771
H10	2.1496	2.6439	3.0607	1.0950	2.7529	1.7826	3.1357	1.7771	3.7415		2.5228
H11	2.1496	2.6439	3.0607	2.7529	1.0950	3.1357	1.7826	3.7415	1.7771	2.5228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.269	C1	C4	H10	109.504
C1	C5	H7	110.423	C1	C5	H9	110.269
C1	C5	H11	109.504	F2	C1	H3	108.170
F2	C1	C4	108.048	F2	C1	C5	108.048
H3	C1	C4	109.938	H3	C1	C5	109.938
C4	C1	C5	112.569	H7	C5	H9	109.039
H7	C5	H11	109.027	H8	C4	H10	108.541
H9	C5	H11	108.541

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

using model chemistry: HSEh1PBE/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	0.054
2	F	-0.310
3	H	0.211
4	C	-0.648
5	C	-0.648
6	H	0.212
7	H	0.212
8	H	0.232
9	H	0.232
10	H	0.227
11	H	0.227

	x	y	z	Total
	1.437	-1.136	0.000	1.832
CHELPG
AIM
ESP

	x	y	z
x	4.478	-0.062	0.000
y	-0.062	4.449	0.000
z	0.000	0.000	4.873

<r²>	85.975
(<r²>)^1/2	9.272

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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