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	hartrees
Energy at 0K	-217.120378
Energy at 298.15K	-217.128208
HF Energy	-217.120378
Nuclear repulsion energy	131.597108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3030	36.30
2	A'	3149	3027	25.78
3	A'	3070	2951	5.51
4	A'	3050	2932	34.41
5	A'	1572	1511	12.61
6	A'	1550	1490	7.43
7	A'	1464	1407	16.58
8	A'	1399	1345	19.70
9	A'	1232	1184	17.08
10	A'	1188	1142	33.27
11	A'	976	938	21.17
12	A'	829	797	2.49
13	A'	461	443	1.93
14	A'	349	335	1.77
15	A'	260	250	0.14
16	A"	3147	3025	11.48
17	A"	3142	3021	2.22
18	A"	3066	2947	11.22
19	A"	1546	1486	0.39
20	A"	1536	1477	1.20
21	A"	1448	1391	20.76
22	A"	1412	1358	17.77
23	A"	1171	1125	20.13
24	A"	981	943	1.90
25	A"	956	919	0.08
26	A"	372	357	6.29
27	A"	221	212	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.288	0.252	0.000
F2	-0.894	1.054	0.000
H3	1.157	0.924	0.000
C4	0.288	-0.593	1.268
C5	0.288	-0.593	-1.268
H6	1.199	-1.199	1.323
H7	1.199	-1.199	-1.323
H8	0.235	0.051	2.152
H9	0.235	0.051	-2.152
H10	-0.583	-1.257	1.269
H11	-0.583	-1.257	-1.269

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4292	1.0984	1.5240	1.5240	2.1644	2.1644	2.1620	2.1620	2.1551	2.1551
F2	1.4292		2.0550	2.3919	2.3919	3.3479	3.3479	2.6293	2.6293	2.6547	2.6547
H3	1.0984	2.0550		2.1599	2.1599	2.5022	2.5022	2.4985	2.4985	3.0649	3.0649
C4	1.5240	2.3919	2.1599		2.5368	1.0949	2.8130	1.0948	3.4810	1.0955	2.7634
C5	1.5240	2.3919	2.1599	2.5368		2.8130	1.0949	3.4810	1.0948	2.7634	1.0955
H6	2.1644	3.3479	2.5022	1.0949	2.8130		2.6466	1.7827	3.8169	1.7836	3.1457
H7	2.1644	3.3479	2.5022	2.8130	1.0949	2.6466		3.8169	1.7827	3.1457	1.7836
H8	2.1620	2.6293	2.4985	1.0948	3.4810	1.7827	3.8169		4.3041	1.7780	3.7525
H9	2.1620	2.6293	2.4985	3.4810	1.0948	3.8169	1.7827	4.3041		3.7525	1.7780
H10	2.1551	2.6547	3.0649	1.0955	2.7634	1.7836	3.1457	1.7780	3.7525		2.5371
H11	2.1551	2.6547	3.0649	2.7634	1.0955	3.1457	1.7836	3.7525	1.7780	2.5371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.215	C1	C4	H10	109.629
C1	C5	H7	110.395	C1	C5	H9	110.215
C1	C5	H11	109.629	F2	C1	H3	108.078
F2	C1	C4	108.138	F2	C1	C5	108.138
H3	C1	C4	109.841	H3	C1	C5	109.841
C4	C1	C5	112.671	H7	C5	H9	108.997
H7	C5	H11	109.032	H8	C4	H10	108.535
H9	C5	H11	108.535

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

using model chemistry: B3PW91/3-21G

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	0.055
2	F	-0.307
3	H	0.209
4	C	-0.642
5	C	-0.642
6	H	0.209
7	H	0.209
8	H	0.229
9	H	0.229
10	H	0.225
11	H	0.225

	x	y	z	Total
	1.429	-1.139	0.000	1.828
CHELPG
AIM
ESP

	x	y	z
x	4.505	-0.066	0.000
y	-0.066	4.478	0.000
z	0.000	0.000	4.906

<r²>	86.313
(<r²>)^1/2	9.290

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

using model chemistry: B3PW91/3-21G

States and conformations

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