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	hartrees
Energy at 0K	-218.197975
Energy at 298.15K	-218.205683
HF Energy	-218.197975
Nuclear repulsion energy	131.819048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3020	23.72
2	A'	3046	3012	36.96
3	A'	2973	2939	9.24
4	A'	2950	2917	25.90
5	A'	1454	1438	7.98
6	A'	1436	1420	6.62
7	A'	1359	1343	15.66
8	A'	1307	1292	9.96
9	A'	1155	1142	9.19
10	A'	1099	1086	50.38
11	A'	906	896	48.28
12	A'	798	789	17.17
13	A'	460	455	2.69
14	A'	342	338	1.19
15	A'	243	241	0.03
16	A"	3052	3018	15.03
17	A"	3040	3005	0.15
18	A"	2969	2936	12.80
19	A"	1430	1414	0.00
20	A"	1425	1409	0.11
21	A"	1351	1336	31.06
22	A"	1324	1309	1.21
23	A"	1130	1117	15.24
24	A"	908	898	0.18
25	A"	897	887	0.45
26	A"	395	390	5.83
27	A"	205	203	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.237	0.000
F2	-0.883	1.051	0.000
H3	1.132	0.941	0.000
C4	0.283	-0.587	1.273
C5	0.283	-0.587	-1.273
H6	1.205	-1.182	1.341
H7	1.205	-1.182	-1.341
H8	0.228	0.065	2.155
H9	0.228	0.065	-2.155
H10	-0.575	-1.273	1.288
H11	-0.575	-1.273	-1.288

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4222	1.1034	1.5164	1.5164	2.1583	2.1583	2.1629	2.1629	2.1621	2.1621
F2	1.4222		2.0177	2.3796	2.3796	3.3377	3.3377	2.6177	2.6177	2.6750	2.6750
H3	1.1034	2.0177		2.1627	2.1627	2.5119	2.5119	2.4964	2.4964	3.0786	3.0786
C4	1.5164	2.3796	2.1627		2.5469	1.0993	2.8350	1.0976	3.4906	1.0991	2.7873
C5	1.5164	2.3796	2.1627	2.5469		2.8350	1.0993	3.4906	1.0976	2.7873	1.0991
H6	2.1583	3.3377	2.5119	1.0993	2.8350		2.6811	1.7809	3.8379	1.7832	3.1759
H7	2.1583	3.3377	2.5119	2.8350	1.0993	2.6811		3.8379	1.7809	3.1759	1.7832
H8	2.1629	2.6177	2.4964	1.0976	3.4906	1.7809	3.8379		4.3108	1.7852	3.7804
H9	2.1629	2.6177	2.4964	3.4906	1.0976	3.8379	1.7809	4.3108		3.7804	1.7852
H10	2.1621	2.6750	3.0786	1.0991	2.7873	1.7832	3.1759	1.7852	3.7804		2.5759
H11	2.1621	2.6750	3.0786	2.7873	1.0991	3.1759	1.7832	3.7804	1.7852	2.5759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.654	C1	C4	H10	110.501
C1	C5	H7	110.184	C1	C5	H9	110.654
C1	C5	H11	110.501	F2	C1	H3	105.358
F2	C1	C4	108.112	F2	C1	C5	108.112
H3	C1	C4	110.293	H3	C1	C5	110.293
C4	C1	C5	114.241	H7	C5	H9	108.311
H7	C5	H11	108.414	H8	C4	H10	108.709
H9	C5	H11	108.709

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.567
2	F	-0.475
3	H	0.202
4	C	-0.741
5	C	-0.741
6	H	0.216
7	H	0.216
8	H	0.172
9	H	0.172
10	H	0.207
11	H	0.207

	x	y	z	Total
	1.535	-1.233	0.000	1.969
CHELPG
AIM
ESP

	x	y	z
x	6.132	-0.146	0.000
y	-0.146	6.302	0.000
z	0.000	0.000	7.017

<r²>	86.739
(<r²>)^1/2	9.313

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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