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	hartrees
Energy at 0K	-218.195601
Energy at 298.15K	-218.203335
HF Energy	-218.195601
Nuclear repulsion energy	131.706371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3063	3028	25.67
2	A'	3055	3021	39.09
3	A'	2979	2946	8.91
4	A'	2958	2925	28.77
5	A'	1461	1445	8.60
6	A'	1442	1425	6.83
7	A'	1369	1354	18.05
8	A'	1326	1311	11.49
9	A'	1160	1147	10.02
10	A'	1105	1093	49.46
11	A'	907	897	46.35
12	A'	799	790	17.83
13	A'	464	459	2.89
14	A'	343	340	0.98
15	A'	251	248	0.05
16	A"	3061	3027	15.38
17	A"	3048	3014	0.32
18	A"	2975	2942	12.19
19	A"	1436	1420	0.03
20	A"	1429	1413	0.05
21	A"	1359	1344	33.47
22	A"	1327	1312	2.80
23	A"	1133	1120	16.40
24	A"	914	904	0.30
25	A"	901	891	0.40
26	A"	397	392	6.37
27	A"	210	208	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.237	0.000
F2	-0.883	1.053	0.000
H3	1.136	0.939	0.000
C4	0.283	-0.588	1.274
C5	0.283	-0.588	-1.274
H6	1.205	-1.185	1.341
H7	1.205	-1.185	-1.341
H8	0.229	0.063	2.157
H9	0.229	0.063	-2.157
H10	-0.577	-1.273	1.289
H11	-0.577	-1.273	-1.289

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4232	1.1043	1.5176	1.5176	2.1612	2.1612	2.1649	2.1649	2.1641	2.1641
F2	1.4232		2.0224	2.3821	2.3821	3.3416	3.3416	2.6211	2.6211	2.6772	2.6772
H3	1.1043	2.0224		2.1633	2.1633	2.5126	2.5126	2.4985	2.4985	3.0805	3.0805
C4	1.5176	2.3821	2.1633		2.5476	1.1003	2.8363	1.0986	3.4926	1.1000	2.7891
C5	1.5176	2.3821	2.1633	2.5476		2.8363	1.1003	3.4926	1.0986	2.7891	1.1000
H6	2.1612	3.3416	2.5126	1.1003	2.8363		2.6825	1.7819	3.8404	1.7848	3.1785
H7	2.1612	3.3416	2.5126	2.8363	1.1003	2.6825		3.8404	1.7819	3.1785	1.7848
H8	2.1649	2.6211	2.4985	1.0986	3.4926	1.7819	3.8404		4.3144	1.7858	3.7834
H9	2.1649	2.6211	2.4985	3.4926	1.0986	3.8404	1.7819	4.3144		3.7834	1.7858
H10	2.1641	2.6772	3.0805	1.1000	2.7891	1.7848	3.1785	1.7858	3.7834		2.5786
H11	2.1641	2.6772	3.0805	2.7891	1.1000	3.1785	1.7848	3.7834	1.7858	2.5786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.664	C1	C4	H10	110.522
C1	C5	H7	110.271	C1	C5	H9	110.664
C1	C5	H11	110.522	F2	C1	H3	105.591
F2	C1	C4	108.155	F2	C1	C5	108.155
H3	C1	C4	110.198	H3	C1	C5	110.198
C4	C1	C5	114.145	H7	C5	H9	108.264
H7	C5	H11	108.418	H8	C4	H10	108.631
H9	C5	H11	108.631

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

using model chemistry: PBEPBE/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	0.050
2	F	-0.222
3	H	0.114
4	C	-0.348
5	C	-0.348
6	H	0.113
7	H	0.113
8	H	0.141
9	H	0.141
10	H	0.123
11	H	0.123

	x	y	z	Total
	1.563	-1.262	0.000	2.009
CHELPG
AIM
ESP

	x	y	z
x	5.635	-0.065	0.000
y	-0.065	5.748	0.000
z	0.000	0.000	6.378

<r²>	86.818
(<r²>)^1/2	9.318

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

using model chemistry: PBEPBE/TZVP

States and conformations

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