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	hartrees
Energy at 0K	-218.340851
Energy at 298.15K	-218.348674
HF Energy	-218.340851
Nuclear repulsion energy	133.065943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3018	22.76
2	A'	3157	3014	41.91
3	A'	3069	2930	7.19
4	A'	3043	2905	36.95
5	A'	1513	1445	4.66
6	A'	1492	1424	5.27
7	A'	1416	1351	21.89
8	A'	1391	1328	8.90
9	A'	1203	1148	15.42
10	A'	1179	1125	54.19
11	A'	979	935	30.47
12	A'	840	802	5.01
13	A'	475	453	2.16
14	A'	346	331	0.95
15	A'	254	242	0.06
16	A"	3159	3016	13.99
17	A"	3150	3008	0.14
18	A"	3066	2927	14.15
19	A"	1486	1419	0.02
20	A"	1481	1413	0.01
21	A"	1411	1347	30.65
22	A"	1374	1312	1.36
23	A"	1171	1118	13.50
24	A"	942	900	0.00
25	A"	925	884	0.78
26	A"	406	388	5.32
27	A"	211	202	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.274	0.244	0.000
F2	-0.856	1.043	0.000
H3	1.139	0.920	0.000
C4	0.274	-0.584	1.268
C5	0.274	-0.584	-1.268
H6	1.182	-1.188	1.332
H7	1.182	-1.188	-1.332
H8	0.226	0.063	2.146
H9	0.226	0.063	-2.146
H10	-0.590	-1.254	1.284
H11	-0.590	-1.254	-1.284

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3832	1.0980	1.5146	1.5146	2.1566	2.1566	2.1543	2.1543	2.1541	2.1541
F2	1.3832		1.9987	2.3517	2.3517	3.3021	3.3021	2.5957	2.5957	2.6452	2.6452
H3	1.0980	1.9987		2.1491	2.1491	2.4939	2.4939	2.4847	2.4847	3.0602	3.0602
C4	1.5146	2.3517	2.1491		2.5358	1.0928	2.8192	1.0918	3.4751	1.0931	2.7761
C5	1.5146	2.3517	2.1491	2.5358		2.8192	1.0928	3.4751	1.0918	2.7761	1.0931
H6	2.1566	3.3021	2.4939	1.0928	2.8192		2.6634	1.7725	3.8175	1.7736	3.1599
H7	2.1566	3.3021	2.4939	2.8192	1.0928	2.6634		3.8175	1.7725	3.1599	1.7736
H8	2.1543	2.5957	2.4847	1.0918	3.4751	1.7725	3.8175		4.2923	1.7733	3.7639
H9	2.1543	2.5957	2.4847	3.4751	1.0918	3.8175	1.7725	4.2923		3.7639	1.7733
H10	2.1541	2.6452	3.0602	1.0931	2.7761	1.7736	3.1599	1.7733	3.7639		2.5680
H11	2.1541	2.6452	3.0602	2.7761	1.0931	3.1599	1.7736	3.7639	1.7733	2.5680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.443	C1	C4	H10	110.346
C1	C5	H7	110.566	C1	C5	H9	110.443
C1	C5	H11	110.346	F2	C1	H3	106.764
F2	C1	C4	108.410	F2	C1	C5	108.410
H3	C1	C4	109.665	H3	C1	C5	109.665
C4	C1	C5	113.680	H7	C5	H9	108.457
H7	C5	H11	108.461	H8	C4	H10	108.502
H9	C5	H11	108.502

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.131
2	F	-0.190
3	H	0.107
4	C	-0.473
5	C	-0.473
6	H	0.144
7	H	0.144
8	H	0.154
9	H	0.154
10	H	0.151
11	H	0.151

	x	y	z	Total
	1.261	-1.038	0.000	1.633
CHELPG
AIM
ESP

	x	y	z
x	4.947	-0.039	0.000
y	-0.039	5.039	0.000
z	0.000	0.000	5.599

<r²>	84.930
(<r²>)^1/2	9.216

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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