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	hartrees
Energy at 0K	-218.235577
Energy at 298.15K	-218.243418
HF Energy	-218.235577
Nuclear repulsion energy	133.076227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3016	24.87
2	A'	3134	3012	42.47
3	A'	3055	2936	8.82
4	A'	3041	2923	27.09
5	A'	1504	1445	6.93
6	A'	1484	1426	6.93
7	A'	1411	1356	21.43
8	A'	1373	1319	9.11
9	A'	1199	1152	12.48
10	A'	1160	1115	57.17
11	A'	963	926	40.51
12	A'	837	804	9.42
13	A'	476	458	2.68
14	A'	350	337	0.98
15	A'	252	243	0.08
16	A"	3137	3015	15.88
17	A"	3126	3005	0.00
18	A"	3051	2932	12.59
19	A"	1478	1421	0.00
20	A"	1473	1416	0.00
21	A"	1408	1353	34.65
22	A"	1372	1319	0.38
23	A"	1171	1126	13.91
24	A"	940	904	0.01
25	A"	928	891	0.81
26	A"	410	394	6.37
27	A"	212	204	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	0.240	0.000
F2	-0.866	1.041	0.000
H3	1.129	0.929	0.000
C4	0.278	-0.583	1.264
C5	0.278	-0.583	-1.264
H6	1.188	-1.181	1.328
H7	1.188	-1.181	-1.328
H8	0.227	0.063	2.141
H9	0.227	0.063	-2.141
H10	-0.581	-1.256	1.278
H11	-0.581	-1.256	-1.278

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3959	1.0953	1.5082	1.5082	2.1479	2.1479	2.1489	2.1489	2.1470	2.1470
F2	1.3959		1.9981	2.3539	2.3539	3.3046	3.3046	2.5952	2.5952	2.6441	2.6441
H3	1.0953	1.9981		2.1467	2.1467	2.4942	2.4942	2.4795	2.4795	3.0551	3.0551
C4	1.5082	2.3539	2.1467		2.5279	1.0915	2.8118	1.0902	3.4660	1.0915	2.7659
C5	1.5082	2.3539	2.1467	2.5279		2.8118	1.0915	3.4660	1.0902	2.7659	1.0915
H6	2.1479	3.3046	2.4942	1.0915	2.8118		2.6562	1.7697	3.8087	1.7714	3.1503
H7	2.1479	3.3046	2.4942	2.8118	1.0915	2.6562		3.8087	1.7697	3.1503	1.7714
H8	2.1489	2.5952	2.4795	1.0902	3.4660	1.7697	3.8087		4.2820	1.7718	3.7523
H9	2.1489	2.5952	2.4795	3.4660	1.0902	3.8087	1.7697	4.2820		3.7523	1.7718
H10	2.1470	2.6441	3.0551	1.0915	2.7659	1.7714	3.1503	1.7718	3.7523		2.5550
H11	2.1470	2.6441	3.0551	2.7659	1.0915	3.1503	1.7714	3.7523	1.7718	2.5550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.559	C1	C4	H10	110.320
C1	C5	H7	110.395	C1	C5	H9	110.559
C1	C5	H11	110.320	F2	C1	H3	106.025
F2	C1	C4	108.238	F2	C1	C5	108.238
H3	C1	C4	110.071	H3	C1	C5	110.071
C4	C1	C5	113.866	H7	C5	H9	108.422
H7	C5	H11	108.472	H8	C4	H10	108.609
H9	C5	H11	108.609

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.190
2	F	-0.248
3	H	0.054
4	C	-0.288
5	C	-0.288
6	H	0.088
7	H	0.088
8	H	0.107
9	H	0.107
10	H	0.096
11	H	0.096

	x	y	z	Total
	1.433	-1.141	0.000	1.832
CHELPG
AIM
ESP

	x	y	z
x	5.410	-0.051	0.000
y	-0.051	5.529	0.000
z	0.000	0.000	6.202

<r²>	85.175
(<r²>)^1/2	9.229

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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