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	hartrees
Energy at 0K	-45.368597
Energy at 298.15K	-45.376394
HF Energy	-45.368597
Nuclear repulsion energy	76.708345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3170	72.17
2	A'	3164	3164	88.61
3	A'	3102	3102	37.77
4	A'	3085	3085	16.76
5	A'	1523	1523	9.81
6	A'	1496	1496	4.55
7	A'	1430	1430	24.64
8	A'	1369	1369	17.03
9	A'	1200	1200	14.92
10	A'	1159	1159	69.23
11	A'	962	962	41.05
12	A'	832	832	11.78
13	A'	474	474	3.05
14	A'	352	352	1.12
15	A'	258	258	0.16
16	A"	3165	3165	25.66
17	A"	3159	3159	1.21
18	A"	3082	3082	25.02
19	A"	1498	1498	0.13
20	A"	1488	1488	0.45
21	A"	1441	1441	31.12
22	A"	1370	1370	1.53
23	A"	1170	1170	12.04
24	A"	949	949	0.10
25	A"	928	928	1.75
26	A"	402	402	6.75
27	A"	212	212	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.251	0.000
F2	-0.881	1.052	0.000
H3	1.133	0.952	0.000
C4	0.283	-0.592	1.280
C5	0.283	-0.592	-1.280
H6	1.203	-1.197	1.334
H7	1.203	-1.197	-1.334
H8	0.235	0.056	2.169
H9	0.235	0.056	-2.169
H10	-0.586	-1.270	1.289
H11	-0.586	-1.270	-1.289

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4124	1.1020	1.5331	1.5331	2.1735	2.1735	2.1781	2.1781	2.1748	2.1748
F2	1.4124		2.0169	2.3865	2.3865	3.3435	3.3435	2.6346	2.6346	2.6719	2.6719
H3	1.1020	2.0169		2.1785	2.1785	2.5303	2.5303	2.5125	2.5125	3.0908	3.0908
C4	1.5331	2.3865	2.1785		2.5609	1.1026	2.8369	1.1005	3.5099	1.1019	2.7958
C5	1.5331	2.3865	2.1785	2.5609		2.8369	1.1026	3.5099	1.1005	2.7958	1.1019
H6	2.1735	3.3435	2.5303	1.1026	2.8369		2.6679	1.7899	3.8439	1.7905	3.1755
H7	2.1735	3.3435	2.5303	2.8369	1.1026	2.6679		3.8439	1.7899	3.1755	1.7905
H8	2.1781	2.6346	2.5125	1.1005	3.5099	1.7899	3.8439		4.3375	1.7905	3.7932
H9	2.1781	2.6346	2.5125	3.5099	1.1005	3.8439	1.7899	4.3375		3.7932	1.7905
H10	2.1748	2.6719	3.0908	1.1019	2.7958	1.7905	3.1755	1.7905	3.7932		2.5781
H11	2.1748	2.6719	3.0908	2.7958	1.1019	3.1755	1.7905	3.7932	1.7905	2.5781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.515	C1	C4	H10	110.180
C1	C5	H7	110.027	C1	C5	H9	110.515
C1	C5	H11	110.180	F2	C1	H3	106.008
F2	C1	C4	108.160	F2	C1	C5	108.160
H3	C1	C4	110.461	H3	C1	C5	110.461
C4	C1	C5	113.275	H7	C5	H9	108.666
H7	C5	H11	108.622	H8	C4	H10	108.785
H9	C5	H11	108.785

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

using model chemistry: wB97X-D/CEP-31G*

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	0.067
2	F	-0.255
3	H	0.139
4	C	-0.418
5	C	-0.418
6	H	0.125
7	H	0.125
8	H	0.175
9	H	0.175
10	H	0.143
11	H	0.143

	x	y	z	Total
	1.669	-1.322	0.000	2.129
CHELPG
AIM
ESP

	x	y	z
x	4.610	-0.122	0.000
y	-0.122	4.751	0.000
z	0.000	0.000	5.273

<r²>	74.286
(<r²>)^1/2	8.619

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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