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	hartrees
Energy at 0K	-218.387140
Energy at 298.15K	-218.394983
HF Energy	-218.387140
Nuclear repulsion energy	132.603844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3021	28.81
2	A'	3127	3016	40.99
3	A'	3049	2940	8.69
4	A'	3040	2932	26.77
5	A'	1506	1452	8.15
6	A'	1487	1434	6.65
7	A'	1416	1366	21.04
8	A'	1376	1327	11.80
9	A'	1197	1155	11.38
10	A'	1151	1110	57.39
11	A'	949	915	48.32
12	A'	826	796	13.46
13	A'	477	460	3.09
14	A'	353	340	0.90
15	A'	257	248	0.07
16	A"	3131	3019	15.98
17	A"	3120	3009	0.21
18	A"	3045	2936	12.96
19	A"	1482	1429	0.07
20	A"	1476	1423	0.02
21	A"	1409	1359	32.64
22	A"	1371	1322	1.91
23	A"	1166	1125	16.02
24	A"	942	908	0.17
25	A"	931	897	0.54
26	A"	411	396	6.79
27	A"	214	207	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	0.238	0.000
F2	-0.870	1.048	0.000
H3	1.130	0.928	0.000
C4	0.279	-0.585	1.268
C5	0.279	-0.585	-1.268
H6	1.191	-1.183	1.332
H7	1.191	-1.183	-1.332
H8	0.231	0.062	2.146
H9	0.231	0.062	-2.146
H10	-0.579	-1.261	1.287
H11	-0.579	-1.261	-1.287

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4056	1.0958	1.5119	1.5119	2.1504	2.1504	2.1536	2.1536	2.1541	2.1541
F2	1.4056		2.0031	2.3654	2.3654	3.3164	3.3164	2.6055	2.6055	2.6600	2.6600
H3	1.0958	2.0031		2.1500	2.1500	2.4964	2.4964	2.4826	2.4826	3.0611	3.0611
C4	1.5119	2.3654	2.1500		2.5368	1.0927	2.8199	1.0913	3.4754	1.0925	2.7794
C5	1.5119	2.3654	2.1500	2.5368		2.8199	1.0927	3.4754	1.0913	2.7794	1.0925
H6	2.1504	3.3164	2.4964	1.0927	2.8199		2.6639	1.7703	3.8167	1.7728	3.1626
H7	2.1504	3.3164	2.4964	2.8199	1.0927	2.6639		3.8167	1.7703	3.1626	1.7728
H8	2.1536	2.6055	2.4826	1.0913	3.4754	1.7703	3.8167		4.2918	1.7730	3.7675
H9	2.1536	2.6055	2.4826	3.4754	1.0913	3.8167	1.7703	4.2918		3.7675	1.7730
H10	2.1541	2.6600	3.0611	1.0925	2.7794	1.7728	3.1626	1.7730	3.7675		2.5747
H11	2.1541	2.6600	3.0611	2.7794	1.0925	3.1626	1.7728	3.7675	1.7730	2.5747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.607	C1	C4	H10	110.575
C1	C5	H7	110.265	C1	C5	H9	110.607
C1	C5	H11	110.575	F2	C1	H3	105.744
F2	C1	C4	108.291	F2	C1	C5	108.291
H3	C1	C4	110.046	H3	C1	C5	110.046
C4	C1	C5	114.057	H7	C5	H9	108.306
H7	C5	H11	108.449	H8	C4	H10	108.568
H9	C5	H11	108.568

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

using model chemistry: B3PW91/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	0.098
2	F	-0.248
3	H	0.107
4	C	-0.357
5	C	-0.357
6	H	0.114
7	H	0.114
8	H	0.140
9	H	0.140
10	H	0.124
11	H	0.124

	x	y	z	Total
	1.600	-1.292	0.000	2.057
CHELPG
AIM
ESP

	x	y	z
x	5.383	-0.055	0.000
y	-0.055	5.470	0.000
z	0.000	0.000	6.025

<r²>	85.743
(<r²>)^1/2	9.260

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

using model chemistry: B3PW91/TZVP

States and conformations

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