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	hartrees
Energy at 0K	-218.479756
Energy at 298.15K	-218.487517
HF Energy	-218.479756
Nuclear repulsion energy	132.352793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3113	37.60
2	A'	3105	3105	48.18
3	A'	3034	3034	9.74
4	A'	3027	3027	26.67
5	A'	1518	1518	6.30
6	A'	1499	1499	5.51
7	A'	1420	1420	12.34
8	A'	1363	1363	11.01
9	A'	1198	1198	8.50
10	A'	1142	1142	46.91
11	A'	938	938	52.73
12	A'	816	816	13.10
13	A'	461	461	2.93
14	A'	337	337	0.88
15	A'	246	246	0.07
16	A"	3111	3111	19.74
17	A"	3098	3098	0.77
18	A"	3030	3030	15.43
19	A"	1495	1495	0.00
20	A"	1488	1488	0.11
21	A"	1409	1409	21.53
22	A"	1378	1378	4.83
23	A"	1158	1158	15.55
24	A"	936	936	0.15
25	A"	924	924	0.24
26	A"	397	397	6.45
27	A"	210	210	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.240	0.000
F2	-0.881	1.041	0.000
H3	1.122	0.943	0.000
C4	0.283	-0.584	1.272
C5	0.283	-0.584	-1.272
H6	1.200	-1.174	1.338
H7	1.200	-1.174	-1.338
H8	0.226	0.065	2.148
H9	0.226	0.065	-2.148
H10	-0.570	-1.265	1.284
H11	-0.570	-1.265	-1.284

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4128	1.0946	1.5155	1.5155	2.1520	2.1520	2.1554	2.1554	2.1546	2.1546
F2	1.4128		2.0052	2.3691	2.3691	3.3208	3.3208	2.6060	2.6060	2.6578	2.6578
H3	1.0946	2.0052		2.1571	2.1571	2.5058	2.5058	2.4870	2.4870	3.0641	3.0641
C4	1.5155	2.3691	2.1571		2.5442	1.0928	2.8285	1.0909	3.4810	1.0921	2.7796
C5	1.5155	2.3691	2.1571	2.5442		2.8285	1.0928	3.4810	1.0909	2.7796	1.0921
H6	2.1520	3.3208	2.5058	1.0928	2.8285		2.6753	1.7718	3.8249	1.7735	3.1648
H7	2.1520	3.3208	2.5058	2.8285	1.0928	2.6753		3.8249	1.7718	3.1648	1.7735
H8	2.1554	2.6060	2.4870	1.0909	3.4810	1.7718	3.8249		4.2951	1.7746	3.7655
H9	2.1554	2.6060	2.4870	3.4810	1.0909	3.8249	1.7718	4.2951		3.7655	1.7746
H10	2.1546	2.6578	3.0641	1.0921	2.7796	1.7735	3.1648	1.7746	3.7655		2.5681
H11	2.1546	2.6578	3.0641	2.7796	1.0921	3.1648	1.7735	3.7655	1.7746	2.5681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.518	C1	C4	H10	110.383
C1	C5	H7	110.136	C1	C5	H9	110.518
C1	C5	H11	110.383	F2	C1	H3	105.498
F2	C1	C4	107.951	F2	C1	C5	107.951
H3	C1	C4	110.430	H3	C1	C5	110.430
C4	C1	C5	114.150	H7	C5	H9	108.462
H7	C5	H11	108.527	H8	C4	H10	108.759
H9	C5	H11	108.759

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

using model chemistry: TPSSh/Def2TZVPP

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	0.226
2	F	-0.255
3	H	0.009
4	C	-0.138
5	C	-0.138
6	H	0.041
7	H	0.041
8	H	0.059
9	H	0.059
10	H	0.048
11	H	0.048

	x	y	z	Total
	1.508	-1.191	0.000	1.921
CHELPG
AIM
ESP

	x	y	z
x	5.570	-0.103	0.000
y	-0.103	5.701	0.000
z	0.000	0.000	6.375

<r²>	85.968
(<r²>)^1/2	9.272

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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