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	hartrees
Energy at 0K	-218.419013
Energy at 298.15K	-218.426843
HF Energy	-218.419013
Nuclear repulsion energy	132.921244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3145	30.76
2	A'	3138	3138	40.77
3	A'	3060	3060	24.80
4	A'	3059	3059	9.52
5	A'	1516	1516	9.57
6	A'	1488	1488	5.05
7	A'	1423	1423	19.37
8	A'	1372	1372	10.79
9	A'	1206	1206	11.30
10	A'	1166	1166	59.48
11	A'	958	958	45.64
12	A'	834	834	10.79
13	A'	491	491	3.02
14	A'	360	360	1.10
15	A'	244	244	0.07
16	A"	3142	3142	16.05
17	A"	3132	3132	0.39
18	A"	3055	3055	13.32
19	A"	1491	1491	0.04
20	A"	1479	1479	0.02
21	A"	1424	1424	31.97
22	A"	1384	1384	0.05
23	A"	1173	1173	14.55
24	A"	954	954	0.15
25	A"	934	934	0.46
26	A"	418	418	6.46
27	A"	192	192	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	0.240	0.000
F2	-0.864	1.049	0.000
H3	1.127	0.927	0.000
C4	0.276	-0.586	1.266
C5	0.276	-0.586	-1.266
H6	1.189	-1.178	1.325
H7	1.189	-1.178	-1.325
H8	0.226	0.057	2.143
H9	0.226	0.057	-2.143
H10	-0.577	-1.264	1.277
H11	-0.577	-1.264	-1.277

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3974	1.0927	1.5117	1.5117	2.1451	2.1451	2.1511	2.1511	2.1502	2.1502
F2	1.3974		1.9941	2.3609	2.3609	3.3060	3.3060	2.6004	2.6004	2.6573	2.6573
H3	1.0927	1.9941		2.1480	2.1480	2.4880	2.4880	2.4819	2.4819	3.0551	3.0551
C4	1.5117	2.3609	2.1480		2.5313	1.0900	2.8096	1.0885	3.4688	1.0899	2.7667
C5	1.5117	2.3609	2.1480	2.5313		2.8096	1.0900	3.4688	1.0885	2.7667	1.0899
H6	2.1451	3.3060	2.4880	1.0900	2.8096		2.6491	1.7672	3.8046	1.7695	3.1462
H7	2.1451	3.3060	2.4880	2.8096	1.0900	2.6491		3.8046	1.7672	3.1462	1.7695
H8	2.1511	2.6004	2.4819	1.0885	3.4688	1.7672	3.8046		4.2853	1.7713	3.7530
H9	2.1511	2.6004	2.4819	3.4688	1.0885	3.8046	1.7672	4.2853		3.7530	1.7713
H10	2.1502	2.6573	3.0551	1.0899	2.7667	1.7695	3.1462	1.7713	3.7530		2.5547
H11	2.1502	2.6573	3.0551	2.7667	1.0899	3.1462	1.7695	3.7530	1.7713	2.5547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.591	C1	C4	H10	110.425
C1	C5	H7	110.017	C1	C5	H9	110.591
C1	C5	H11	110.425	F2	C1	H3	105.759
F2	C1	C4	108.434	F2	C1	C5	108.434
H3	C1	C4	110.088	H3	C1	C5	110.088
C4	C1	C5	113.702	H7	C5	H9	108.429
H7	C5	H11	108.525	H8	C4	H10	108.797
H9	C5	H11	108.797

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

using model chemistry: wB97X-D/cc-pVQZ

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	0.330
2	F	-0.291
3	H	-0.050
4	C	0.003
5	C	0.003
6	H	-0.013
7	H	-0.013
8	H	0.012
9	H	0.012
10	H	0.003
11	H	0.003

	x	y	z	Total
	1.502	-1.205	0.000	1.926
CHELPG
AIM
ESP

	x	y	z
x	5.581	-0.086	0.000
y	-0.086	5.709	0.000
z	0.000	0.000	6.326

<r²>	85.355
(<r²>)^1/2	9.239

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

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

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