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	hartrees
Energy at 0K	-218.411046
Energy at 298.15K	-218.418887
HF Energy	-218.411046
Nuclear repulsion energy	133.091611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3016	26.19
2	A'	3140	3012	42.31
3	A'	3061	2936	8.56
4	A'	3048	2923	26.97
5	A'	1510	1448	6.77
6	A'	1490	1429	6.55
7	A'	1416	1358	20.30
8	A'	1377	1321	9.47
9	A'	1202	1153	12.41
10	A'	1164	1116	57.69
11	A'	965	926	41.40
12	A'	836	802	8.94
13	A'	476	457	2.69
14	A'	350	335	0.97
15	A'	251	241	0.08
16	A"	3142	3014	16.08
17	A"	3132	3004	0.00
18	A"	3057	2932	12.92
19	A"	1485	1424	0.00
20	A"	1479	1419	0.00
21	A"	1412	1355	32.81
22	A"	1378	1322	0.58
23	A"	1172	1125	14.40
24	A"	943	905	0.03
25	A"	930	892	0.74
26	A"	410	394	6.36
27	A"	211	202	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	0.240	0.000
F2	-0.865	1.042	0.000
H3	1.128	0.927	0.000
C4	0.277	-0.583	1.265
C5	0.277	-0.583	-1.265
H6	1.187	-1.181	1.329
H7	1.187	-1.181	-1.329
H8	0.228	0.063	2.140
H9	0.228	0.063	-2.140
H10	-0.581	-1.256	1.280
H11	-0.581	-1.256	-1.280

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3952	1.0939	1.5089	1.5089	2.1474	2.1474	2.1482	2.1482	2.1474	2.1474
F2	1.3952		1.9961	2.3543	2.3543	3.3035	3.3035	2.5946	2.5946	2.6454	2.6454
H3	1.0939	1.9961		2.1457	2.1457	2.4924	2.4924	2.4776	2.4776	3.0535	3.0535
C4	1.5089	2.3543	2.1457		2.5298	1.0903	2.8131	1.0890	3.4663	1.0903	2.7688
C5	1.5089	2.3543	2.1457	2.5298		2.8131	1.0903	3.4663	1.0890	2.7688	1.0903
H6	2.1474	3.3035	2.4924	1.0903	2.8131		2.6583	1.7677	3.8084	1.7695	3.1524
H7	2.1474	3.3035	2.4924	2.8131	1.0903	2.6583		3.8084	1.7677	3.1524	1.7695
H8	2.1482	2.5946	2.4776	1.0890	3.4663	1.7677	3.8084		4.2807	1.7699	3.7541
H9	2.1482	2.5946	2.4776	3.4663	1.0890	3.8084	1.7677	4.2807		3.7541	1.7699
H10	2.1474	2.6454	3.0535	1.0903	2.7688	1.7695	3.1524	1.7699	3.7541		2.5604
H11	2.1474	2.6454	3.0535	2.7688	1.0903	3.1524	1.7695	3.7541	1.7699	2.5604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.522	C1	C4	H10	110.384
C1	C5	H7	110.381	C1	C5	H9	110.522
C1	C5	H11	110.384	F2	C1	H3	105.996
F2	C1	C4	108.260	F2	C1	C5	108.260
H3	C1	C4	110.030	H3	C1	C5	110.030
C4	C1	C5	113.927	H7	C5	H9	108.406
H7	C5	H11	108.477	H8	C4	H10	108.607
H9	C5	H11	108.607

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

using model chemistry: mPW1PW91/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	0.198
2	F	-0.252
3	H	0.044
4	C	-0.257
5	C	-0.257
6	H	0.079
7	H	0.079
8	H	0.095
9	H	0.095
10	H	0.087
11	H	0.087

	x	y	z	Total
	1.436	-1.149	0.000	1.839
CHELPG
AIM
ESP

	x	y	z
x	5.370	-0.056	0.000
y	-0.056	5.490	0.000
z	0.000	0.000	6.158

<r²>	85.130
(<r²>)^1/2	9.227

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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