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	hartrees
Energy at 0K	-218.382860
Energy at 298.15K	-218.390653
HF Energy	-218.382860
Nuclear repulsion energy	132.159154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3014	42.59
2	A'	3134	3007	61.79
3	A'	3060	2935	9.25
4	A'	3043	2919	43.78
5	A'	1552	1489	4.83
6	A'	1533	1471	4.13
7	A'	1450	1391	11.12
8	A'	1396	1339	18.27
9	A'	1215	1165	8.83
10	A'	1169	1122	43.34
11	A'	965	926	42.95
12	A'	829	795	7.21
13	A'	464	445	2.71
14	A'	337	324	0.81
15	A'	259	248	0.09
16	A"	3139	3012	21.45
17	A"	3127	3000	0.41
18	A"	3055	2931	19.36
19	A"	1529	1467	0.00
20	A"	1522	1460	0.06
21	A"	1440	1381	18.93
22	A"	1397	1340	9.55
23	A"	1171	1124	13.79
24	A"	951	913	0.13
25	A"	935	897	0.33
26	A"	393	377	6.29
27	A"	221	212	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.245	0.000
F2	-0.880	1.038	0.000
H3	1.133	0.941	0.000
C4	0.283	-0.584	1.276
C5	0.283	-0.584	-1.276
H6	1.198	-1.182	1.348
H7	1.198	-1.182	-1.348
H8	0.225	0.068	2.153
H9	0.225	0.068	-2.153
H10	-0.578	-1.261	1.287
H11	-0.578	-1.261	-1.287

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4080	1.0979	1.5214	1.5214	2.1660	2.1660	2.1608	2.1608	2.1602	2.1602
F2	1.4080		2.0157	2.3688	2.3688	3.3266	3.3266	2.6067	2.6067	2.6518	2.6518
H3	1.0979	2.0157		2.1616	2.1616	2.5155	2.5155	2.4940	2.4940	3.0706	3.0706
C4	1.5214	2.3688	2.1616		2.5516	1.0958	2.8423	1.0943	3.4905	1.0954	2.7875
C5	1.5214	2.3688	2.1616	2.5516		2.8423	1.0958	3.4905	1.0943	2.7875	1.0954
H6	2.1660	3.3266	2.5155	1.0958	2.8423		2.6955	1.7778	3.8426	1.7787	3.1787
H7	2.1660	3.3266	2.5155	2.8423	1.0958	2.6955		3.8426	1.7778	3.1787	1.7787
H8	2.1608	2.6067	2.4940	1.0943	3.4905	1.7778	3.8426		4.3055	1.7772	3.7742
H9	2.1608	2.6067	2.4940	3.4905	1.0943	3.8426	1.7778	4.3055		3.7742	1.7772
H10	2.1602	2.6518	3.0706	1.0954	2.7875	1.7787	3.1787	1.7772	3.7742		2.5749
H11	2.1602	2.6518	3.0706	2.7875	1.0954	3.1787	1.7787	3.7742	1.7772	2.5749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.329	C1	C4	H10	110.217
C1	C5	H7	110.656	C1	C5	H9	110.329
C1	C5	H11	110.217	F2	C1	H3	106.443
F2	C1	C4	107.860	F2	C1	C5	107.860
H3	C1	C4	110.182	H3	C1	C5	110.182
C4	C1	C5	113.982	H7	C5	H9	108.531
H7	C5	H11	108.536	H8	C4	H10	108.511
H9	C5	H11	108.511

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

using model chemistry: TPSSh/6-31G*

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	0.199
2	F	-0.328
3	H	0.141
4	C	-0.505
5	C	-0.505
6	H	0.156
7	H	0.156
8	H	0.174
9	H	0.174
10	H	0.169
11	H	0.169

	x	y	z	Total
	1.336	-1.050	0.000	1.699
CHELPG
AIM
ESP

	x	y	z
x	4.838	-0.046	0.000
y	-0.046	4.881	0.000
z	0.000	0.000	5.378

<r²>	85.897
(<r²>)^1/2	9.268

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

using model chemistry: TPSSh/6-31G*

States and conformations

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