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	hartrees
Energy at 0K	-215.487461
Energy at 298.15K	-215.494978
HF Energy	-215.487461
Nuclear repulsion energy	130.221789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3540	3111	1.21
2	A'	3538	3110	0.62
3	A'	3359	2952	0.28
4	A'	3299	2900	16.50
5	A'	1701	1495	3.46
6	A'	1689	1485	4.02
7	A'	1579	1387	6.69
8	A'	1509	1326	26.00
9	A'	1309	1150	18.16
10	A'	1274	1120	13.95
11	A'	1062	934	0.87
12	A'	889	781	0.24
13	A'	489	429	0.42
14	A'	353	310	0.40
15	A'	213	187	0.01
16	A"	3538	3110	0.01
17	A"	3536	3108	0.37
18	A"	3359	2952	0.36
19	A"	1688	1484	0.20
20	A"	1683	1479	0.43
21	A"	1564	1374	5.32
22	A"	1482	1303	16.49
23	A"	1223	1075	12.62
24	A"	1027	903	0.00
25	A"	1008	886	1.00
26	A"	401	352	1.66
27	A"	178	156	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.259	0.000
F2	-0.845	1.120	0.000
H3	1.201	0.871	0.000
C4	0.266	-0.623	1.288
C5	0.266	-0.623	-1.288
H6	1.163	-1.256	1.309
H7	1.163	-1.256	-1.309
H8	0.263	0.012	2.183
H9	0.263	0.012	-2.183
H10	-0.621	-1.268	1.311
H11	-0.621	-1.268	-1.311

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4055	1.1174	1.5613	1.5613	2.1936	2.1936	2.1972	2.1972	2.1998	2.1998
F2	1.4055		2.0612	2.4356	2.4356	3.3744	3.3744	2.6872	2.6872	2.7335	2.7335
H3	1.1174	2.0612		2.1831	2.1831	2.4977	2.4977	2.5271	2.5271	3.1011	3.1011
C4	1.5613	2.4356	2.1831		2.5759	1.0971	2.8194	1.0975	3.5287	1.0973	2.8209
C5	1.5613	2.4356	2.1831	2.5759		2.8194	1.0971	3.5287	1.0975	2.8209	1.0973
H6	2.1936	3.3744	2.4977	1.0971	2.8194		2.6186	1.7830	3.8227	1.7836	3.1696
H7	2.1936	3.3744	2.4977	2.8194	1.0971	2.6186		3.8227	1.7830	3.1696	1.7836
H8	2.1972	2.6872	2.5271	1.0975	3.5287	1.7830	3.8227		4.3664	1.7833	3.8246
H9	2.1972	2.6872	2.5271	3.5287	1.0975	3.8227	1.7830	4.3664		3.8246	1.7833
H10	2.1998	2.7335	3.1011	1.0973	2.8209	1.7836	3.1696	1.7833	3.8246		2.6218
H11	2.1998	2.7335	3.1011	2.8209	1.0973	3.1696	1.7836	3.8246	1.7833	2.6218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.242	C1	C4	H10	110.458
C1	C5	H7	109.989	C1	C5	H9	110.242
C1	C5	H11	110.458	F2	C1	H3	109.038
F2	C1	C4	110.250	F2	C1	C5	110.250
H3	C1	C4	108.029	H3	C1	C5	108.029
C4	C1	C5	111.167	H7	C5	H9	108.678
H7	C5	H11	108.742	H8	C4	H10	108.686
H9	C5	H11	108.686

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

using model chemistry: mPW1PW91/STO-3G

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	0.050
2	F	-0.117
3	H	0.066
4	C	-0.244
5	C	-0.244
6	H	0.081
7	H	0.081
8	H	0.082
9	H	0.082
10	H	0.081
11	H	0.081

	x	y	z	Total
	0.772	-0.696	0.000	1.039
CHELPG
AIM
ESP

	x	y	z
x	2.526	-0.140	0.000
y	-0.140	2.499	0.000
z	0.000	0.000	2.638

<r²>	87.181
(<r²>)^1/2	9.337

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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