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	hartrees
Energy at 0K	-218.190542
Energy at 298.15K	-218.198238
HF Energy	-218.190542
Nuclear repulsion energy	131.881498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3054	24.71
2	A'	3047	3047	37.27
3	A'	2973	2973	8.97
4	A'	2950	2950	25.52
5	A'	1457	1457	8.49
6	A'	1438	1438	7.48
7	A'	1360	1360	15.75
8	A'	1312	1312	9.36
9	A'	1154	1154	9.05
10	A'	1100	1100	51.76
11	A'	907	907	47.80
12	A'	800	800	16.05
13	A'	461	461	2.64
14	A'	340	340	1.18
15	A'	242	242	0.04
16	A"	3052	3052	15.24
17	A"	3040	3040	0.24
18	A"	2968	2968	12.99
19	A"	1433	1433	0.01
20	A"	1427	1427	0.18
21	A"	1351	1351	30.56
22	A"	1324	1324	1.97
23	A"	1129	1129	15.95
24	A"	907	907	0.16
25	A"	895	895	0.52
26	A"	394	394	5.86
27	A"	204	204	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	0.237	0.000
F2	-0.880	1.051	0.000
H3	1.132	0.941	0.000
C4	0.282	-0.587	1.273
C5	0.282	-0.587	-1.273
H6	1.204	-1.181	1.342
H7	1.204	-1.181	-1.342
H8	0.226	0.064	2.156
H9	0.226	0.064	-2.156
H10	-0.575	-1.274	1.288
H11	-0.575	-1.274	-1.288

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4189	1.1034	1.5168	1.5168	2.1594	2.1594	2.1635	2.1635	2.1628	2.1628
F2	1.4189		2.0154	2.3778	2.3778	3.3358	3.3358	2.6162	2.6162	2.6752	2.6752
H3	1.1034	2.0154		2.1628	2.1628	2.5118	2.5118	2.4977	2.4977	3.0789	3.0789
C4	1.5168	2.3778	2.1628		2.5470	1.0992	2.8364	1.0975	3.4908	1.0989	2.7870
C5	1.5168	2.3778	2.1628	2.5470		2.8364	1.0992	3.4908	1.0975	2.7870	1.0989
H6	2.1594	3.3358	2.5118	1.0992	2.8364		2.6842	1.7801	3.8395	1.7826	3.1766
H7	2.1594	3.3358	2.5118	2.8364	1.0992	2.6842		3.8395	1.7801	3.1766	1.7826
H8	2.1635	2.6162	2.4977	1.0975	3.4908	1.7801	3.8395		4.3115	1.7844	3.7800
H9	2.1635	2.6162	2.4977	3.4908	1.0975	3.8395	1.7801	4.3115		3.7800	1.7844
H10	2.1628	2.6752	3.0789	1.0989	2.7870	1.7826	3.1766	1.7844	3.7800		2.5756
H11	2.1628	2.6752	3.0789	2.7870	1.0989	3.1766	1.7826	3.7800	1.7844	2.5756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.675	C1	C4	H10	110.536
C1	C5	H7	110.246	C1	C5	H9	110.675
C1	C5	H11	110.536	F2	C1	H3	105.396
F2	C1	C4	108.141	F2	C1	C5	108.141
H3	C1	C4	110.271	H3	C1	C5	110.271
C4	C1	C5	114.197	H7	C5	H9	108.264
H7	C5	H11	108.379	H8	C4	H10	108.670
H9	C5	H11	108.670

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	0.307
2	F	-0.449
3	H	0.111
4	C	-0.368
5	C	-0.368
6	H	0.132
7	H	0.132
8	H	0.117
9	H	0.117
10	H	0.134
11	H	0.134

	x	y	z	Total
	1.537	-1.232	0.000	1.970
CHELPG
AIM
ESP

	x	y	z
x	5.982	-0.153	0.000
y	-0.153	6.164	0.000
z	0.000	0.000	6.875

<r²>	86.684
(<r²>)^1/2	9.310

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

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