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	hartrees
Energy at 0K	-218.370497
Energy at 298.15K	-218.378398
HF Energy	-218.370497
Nuclear repulsion energy	133.084458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3011	15.40
2	A'	3144	3005	32.09
3	A'	3074	2938	20.61
4	A'	3065	2929	4.02
5	A'	1518	1451	7.02
6	A'	1493	1427	5.82
7	A'	1421	1358	19.87
8	A'	1375	1314	12.38
9	A'	1208	1154	13.41
10	A'	1170	1118	61.15
11	A'	975	932	41.95
12	A'	844	806	9.14
13	A'	482	460	3.15
14	A'	358	343	0.99
15	A'	267	255	0.07
16	A"	3149	3009	12.49
17	A"	3136	2998	0.04
18	A"	3062	2926	8.76
19	A"	1493	1427	0.03
20	A"	1482	1416	0.00
21	A"	1420	1357	30.16
22	A"	1379	1318	0.60
23	A"	1176	1124	13.16
24	A"	949	907	0.00
25	A"	940	898	0.73
26	A"	412	394	6.82
27	A"	218	209	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.246	0.000
F2	-0.873	1.035	0.000
H3	1.122	0.943	0.000
C4	0.281	-0.582	1.264
C5	0.281	-0.582	-1.264
H6	1.184	-1.190	1.313
H7	1.184	-1.190	-1.313
H8	0.241	0.059	2.142
H9	0.241	0.059	-2.142
H10	-0.585	-1.244	1.272
H11	-0.585	-1.244	-1.272

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3974	1.0925	1.5107	1.5107	2.1451	2.1451	2.1507	2.1507	2.1421	2.1421
F2	1.3974		1.9968	2.3541	2.3541	3.3021	3.3021	2.6044	2.6044	2.6259	2.6259
H3	1.0925	1.9968		2.1517	2.1517	2.5052	2.5052	2.4791	2.4791	3.0522	3.0522
C4	1.5107	2.3541	2.1517		2.5270	1.0899	2.7971	1.0885	3.4658	1.0901	2.7600
C5	1.5107	2.3541	2.1517	2.5270		2.7971	1.0899	3.4658	1.0885	2.7600	1.0901
H6	2.1451	3.3021	2.5052	1.0899	2.7971		2.6260	1.7708	3.7930	1.7707	3.1331
H7	2.1451	3.3021	2.5052	2.7971	1.0899	2.6260		3.7930	1.7708	3.1331	1.7707
H8	2.1507	2.6044	2.4791	1.0885	3.4658	1.7708	3.7930		4.2845	1.7717	3.7469
H9	2.1507	2.6044	2.4791	3.4658	1.0885	3.7930	1.7708	4.2845		3.7469	1.7717
H10	2.1421	2.6259	3.0522	1.0901	2.7600	1.7707	3.1331	1.7717	3.7469		2.5441
H11	2.1421	2.6259	3.0522	2.7600	1.0901	3.1331	1.7707	3.7469	1.7717	2.5441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.633	C1	C4	H10	109.841
C1	C5	H7	110.099	C1	C5	H9	110.633
C1	C5	H11	109.841	F2	C1	H3	105.988
F2	C1	C4	108.030	F2	C1	C5	108.030
H3	C1	C4	110.465	H3	C1	C5	110.465
C4	C1	C5	113.522	H7	C5	H9	108.766
H7	C5	H11	108.632	H8	C4	H10	108.827
H9	C5	H11	108.827

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

using model chemistry: M06-2X/aug-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	0.375
2	F	-0.454
3	H	0.395
4	C	-0.921
5	C	-0.921
6	H	0.250
7	H	0.250
8	H	0.234
9	H	0.234
10	H	0.278
11	H	0.278

	x	y	z	Total
	1.578	-1.237	0.000	2.005
CHELPG
AIM
ESP

	x	y	z
x	5.667	-0.103	0.000
y	-0.103	5.790	0.000
z	0.000	0.000	6.423

<r²>	85.249
(<r²>)^1/2	9.233

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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