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	hartrees
Energy at 0K	-218.471492
Energy at 298.15K	-218.479334
HF Energy	-218.471492
Nuclear repulsion energy	132.257222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3002	35.20
2	A'	3109	2995	44.67
3	A'	3041	2929	10.04
4	A'	3036	2924	23.91
5	A'	1513	1457	8.20
6	A'	1494	1439	6.05
7	A'	1425	1373	16.37
8	A'	1377	1327	13.41
9	A'	1201	1157	9.38
10	A'	1147	1105	48.19
11	A'	935	900	54.95
12	A'	816	787	16.46
13	A'	479	461	3.34
14	A'	355	342	0.93
15	A'	256	247	0.09
16	A"	3113	2999	17.69
17	A"	3101	2987	0.49
18	A"	3036	2925	12.92
19	A"	1489	1435	0.06
20	A"	1483	1428	0.12
21	A"	1415	1363	26.73
22	A"	1380	1330	4.34
23	A"	1160	1118	16.71
24	A"	948	913	0.34
25	A"	935	900	0.09
26	A"	410	395	7.18
27	A"	214	206	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	0.237	0.000
F2	-0.879	1.046	0.000
H3	1.126	0.934	0.000
C4	0.282	-0.585	1.273
C5	0.282	-0.585	-1.273
H6	1.197	-1.178	1.340
H7	1.197	-1.178	-1.340
H8	0.229	0.064	2.148
H9	0.229	0.064	-2.148
H10	-0.573	-1.264	1.291
H11	-0.573	-1.264	-1.291

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4149	1.0943	1.5155	1.5155	2.1532	2.1532	2.1557	2.1557	2.1567	2.1567
F2	1.4149		2.0074	2.3726	2.3726	3.3245	3.3245	2.6089	2.6089	2.6642	2.6642
H3	1.0943	2.0074		2.1541	2.1541	2.5027	2.5027	2.4848	2.4848	3.0633	3.0633
C4	1.5155	2.3726	2.1541		2.5463	1.0924	2.8317	1.0907	3.4827	1.0919	2.7873
C5	1.5155	2.3726	2.1541	2.5463		2.8317	1.0924	3.4827	1.0907	2.7873	1.0919
H6	2.1532	3.3245	2.5027	1.0924	2.8317		2.6805	1.7698	3.8273	1.7725	3.1726
H7	2.1532	3.3245	2.5027	2.8317	1.0924	2.6805		3.8273	1.7698	3.1726	1.7725
H8	2.1557	2.6089	2.4848	1.0907	3.4827	1.7698	3.8273		4.2962	1.7722	3.7733
H9	2.1557	2.6089	2.4848	3.4827	1.0907	3.8273	1.7698	4.2962		3.7733	1.7722
H10	2.1567	2.6642	3.0633	1.0919	2.7873	1.7725	3.1726	1.7722	3.7733		2.5829
H11	2.1567	2.6642	3.0633	2.7873	1.0919	3.1726	1.7725	3.7733	1.7722	2.5829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.555	C1	C4	H10	110.565
C1	C5	H7	110.259	C1	C5	H9	110.555
C1	C5	H11	110.565	F2	C1	H3	105.547
F2	C1	C4	108.077	F2	C1	C5	108.077
H3	C1	C4	110.210	H3	C1	C5	110.210
C4	C1	C5	114.302	H7	C5	H9	108.330
H7	C5	H11	108.485	H8	C4	H10	108.579
H9	C5	H11	108.579

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

using model chemistry: B3LYPultrafine/TZVP

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	0.114
2	F	-0.262
3	H	0.105
4	C	-0.340
5	C	-0.340
6	H	0.108
7	H	0.108
8	H	0.135
9	H	0.135
10	H	0.118
11	H	0.118

	x	y	z	Total
	1.644	-1.305	0.000	2.099
CHELPG
AIM
ESP

	x	y	z
x	5.439	-0.063	0.000
y	-0.063	5.526	0.000
z	0.000	0.000	6.090

<r²>	86.327
(<r²>)^1/2	9.291

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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