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	hartrees
Energy at 0K	-216.951349
Energy at 298.15K	-216.959192
HF Energy	-216.951349
Nuclear repulsion energy	131.884273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3043	29.62
2	A'	3164	3039	25.41
3	A'	3082	2960	5.44
4	A'	3067	2946	31.88
5	A'	1575	1513	12.77
6	A'	1552	1490	8.19
7	A'	1468	1410	18.05
8	A'	1405	1350	20.61
9	A'	1238	1189	18.21
10	A'	1196	1148	34.21
11	A'	988	949	19.13
12	A'	840	806	2.41
13	A'	464	446	2.00
14	A'	349	335	1.80
15	A'	260	250	0.14
16	A"	3164	3038	9.57
17	A"	3158	3033	2.81
18	A"	3079	2957	9.85
19	A"	1548	1487	0.48
20	A"	1538	1477	1.04
21	A"	1451	1394	23.97
22	A"	1418	1362	17.43
23	A"	1180	1133	19.61
24	A"	985	946	1.64
25	A"	962	924	0.34
26	A"	372	357	6.41
27	A"	220	211	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.288	0.254	0.000
F2	-0.894	1.049	0.000
H3	1.155	0.928	0.000
C4	0.288	-0.591	1.265
C5	0.288	-0.591	-1.265
H6	1.198	-1.197	1.319
H7	1.198	-1.197	-1.319
H8	0.234	0.051	2.149
H9	0.234	0.051	-2.149
H10	-0.583	-1.254	1.261
H11	-0.583	-1.254	-1.261

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4246	1.0980	1.5209	1.5209	2.1615	2.1615	2.1596	2.1596	2.1503	2.1503
F2	1.4246		2.0524	2.3845	2.3845	3.3406	3.3406	2.6243	2.6243	2.6437	2.6437
H3	1.0980	2.0524		2.1582	2.1582	2.5016	2.5016	2.4974	2.4974	3.0617	3.0617
C4	1.5209	2.3845	2.1582		2.5294	1.0945	2.8052	1.0945	3.4744	1.0953	2.7531
C5	1.5209	2.3845	2.1582	2.5294		2.8052	1.0945	3.4744	1.0945	2.7531	1.0953
H6	2.1615	3.3406	2.5016	1.0945	2.8052		2.6374	1.7828	3.8099	1.7833	3.1356
H7	2.1615	3.3406	2.5016	2.8052	1.0945	2.6374		3.8099	1.7828	3.1356	1.7833
H8	2.1596	2.6243	2.4974	1.0945	3.4744	1.7828	3.8099		4.2988	1.7778	3.7421
H9	2.1596	2.6243	2.4974	3.4744	1.0945	3.8099	1.7828	4.2988		3.7421	1.7778
H10	2.1503	2.6437	3.0617	1.0953	2.7531	1.7833	3.1356	1.7778	3.7421		2.5222
H11	2.1503	2.6437	3.0617	2.7531	1.0953	3.1356	1.7833	3.7421	1.7778	2.5222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.258	C1	C4	H10	109.481
C1	C5	H7	110.411	C1	C5	H9	110.258
C1	C5	H11	109.481	F2	C1	H3	108.203
F2	C1	C4	108.054	F2	C1	C5	108.054
H3	C1	C4	109.942	H3	C1	C5	109.942
C4	C1	C5	112.516	H7	C5	H9	109.056
H7	C5	H11	109.045	H8	C4	H10	108.553
H9	C5	H11	108.553

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

using model chemistry: PBE1PBE/3-21G

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	0.051
2	F	-0.311
3	H	0.214
4	C	-0.654
5	C	-0.654
6	H	0.214
7	H	0.214
8	H	0.234
9	H	0.234
10	H	0.229
11	H	0.229

	x	y	z	Total
	1.438	-1.136	0.000	1.833
CHELPG
AIM
ESP

	x	y	z
x	4.482	-0.060	0.000
y	-0.060	4.453	0.000
z	0.000	0.000	4.878

<r²>	85.995
(<r²>)^1/2	9.273

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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