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	hartrees
Energy at 0K	-218.287038
Energy at 298.15K	-218.294891
HF Energy	-218.036208
Nuclear repulsion energy	132.727585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3141	29.60
2	A'	3133	3133	38.78
3	A'	3058	3058	24.78
4	A'	3057	3057	5.66
5	A'	1524	1524	7.77
6	A'	1505	1505	6.50
7	A'	1428	1428	15.31
8	A'	1379	1379	10.81
9	A'	1208	1208	8.83
10	A'	1154	1154	50.53
11	A'	951	951	51.51
12	A'	827	827	14.34
13	A'	478	478	3.07
14	A'	354	354	1.06
15	A'	257	257	0.08
16	A"	3138	3138	16.11
17	A"	3126	3126	0.32
18	A"	3053	3053	12.64
19	A"	1501	1501	0.04
20	A"	1495	1495	0.19
21	A"	1421	1421	26.09
22	A"	1388	1388	2.11
23	A"	1171	1171	14.92
24	A"	948	948	0.13
25	A"	937	937	0.34
26	A"	410	410	6.66
27	A"	214	214	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.240	0.000
F2	-0.876	1.040	0.000
H3	1.121	0.939	0.000
C4	0.281	-0.583	1.269
C5	0.281	-0.583	-1.269
H6	1.195	-1.174	1.333
H7	1.195	-1.174	-1.333
H8	0.226	0.063	2.143
H9	0.226	0.063	-2.143
H10	-0.571	-1.261	1.280
H11	-0.571	-1.261	-1.280

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4064	1.0919	1.5124	1.5124	2.1474	2.1474	2.1508	2.1508	2.1494	2.1494
F2	1.4064		1.9990	2.3626	2.3626	3.3112	3.3112	2.6000	2.6000	2.6503	2.6503
H3	1.0919	1.9990		2.1517	2.1517	2.4991	2.4991	2.4818	2.4818	3.0562	3.0562
C4	1.5124	2.3626	2.1517		2.5373	1.0897	2.8201	1.0880	3.4723	1.0893	2.7720
C5	1.5124	2.3626	2.1517	2.5373		2.8201	1.0897	3.4723	1.0880	2.7720	1.0893
H6	2.1474	3.3112	2.4991	1.0897	2.8201		2.6664	1.7669	3.8142	1.7691	3.1557
H7	2.1474	3.3112	2.4991	2.8201	1.0897	2.6664		3.8142	1.7669	3.1557	1.7691
H8	2.1508	2.6000	2.4818	1.0880	3.4723	1.7669	3.8142		4.2854	1.7692	3.7556
H9	2.1508	2.6000	2.4818	3.4723	1.0880	3.8142	1.7669	4.2854		3.7556	1.7692
H10	2.1494	2.6503	3.0562	1.0893	2.7720	1.7691	3.1557	1.7692	3.7556		2.5609
H11	2.1494	2.6503	3.0562	2.7720	1.0893	3.1557	1.7691	3.7556	1.7692	2.5609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.539	C1	C4	H10	110.354
C1	C5	H7	110.168	C1	C5	H9	110.539
C1	C5	H11	110.354	F2	C1	H3	105.594
F2	C1	C4	108.024	F2	C1	C5	108.024
H3	C1	C4	110.382	H3	C1	C5	110.382
C4	C1	C5	114.030	H7	C5	H9	108.459
H7	C5	H11	108.563	H8	C4	H10	108.701
H9	C5	H11	108.701

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

using model chemistry: B2PLYP/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	0.352
2	F	-0.496
3	H	0.141
4	C	-0.455
5	C	-0.455
6	H	0.157
7	H	0.157
8	H	0.142
9	H	0.142
10	H	0.158
11	H	0.158

	x	y	z	Total
	1.600	-1.256	0.000	2.034
CHELPG
AIM
ESP

	x	y	z
x	5.654	-0.145	0.000
y	-0.145	5.794	0.000
z	0.000	0.000	6.417

<r²>	85.812
(<r²>)^1/2	9.263

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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