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	hartrees
Energy at 0K	-218.467102
Energy at 298.15K	-218.474917
HF Energy	-218.467102
Nuclear repulsion energy	132.441588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3005	33.08
2	A'	3100	2998	41.51
3	A'	3033	2933	9.19
4	A'	3025	2925	22.03
5	A'	1511	1461	7.88
6	A'	1492	1443	6.77
7	A'	1419	1372	14.22
8	A'	1368	1322	11.00
9	A'	1197	1157	8.51
10	A'	1143	1106	50.81
11	A'	935	904	55.66
12	A'	817	790	14.22
13	A'	477	461	3.02
14	A'	352	341	1.14
15	A'	250	241	0.07
16	A"	3105	3002	17.24
17	A"	3092	2990	0.35
18	A"	3028	2928	13.32
19	A"	1488	1439	0.03
20	A"	1481	1432	0.27
21	A"	1408	1362	24.04
22	A"	1378	1333	3.90
23	A"	1157	1119	16.51
24	A"	943	911	0.27
25	A"	930	899	0.19
26	A"	407	394	6.60
27	A"	210	203	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.238	0.000
F2	-0.875	1.044	0.000
H3	1.123	0.935	0.000
C4	0.281	-0.584	1.273
C5	0.281	-0.584	-1.273
H6	1.195	-1.176	1.340
H7	1.195	-1.176	-1.340
H8	0.227	0.064	2.147
H9	0.227	0.064	-2.147
H10	-0.572	-1.263	1.290
H11	-0.572	-1.263	-1.290

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4100	1.0934	1.5149	1.5149	2.1518	2.1518	2.1544	2.1544	2.1551	2.1551
F2	1.4100		2.0011	2.3684	2.3684	3.3186	3.3186	2.6048	2.6048	2.6610	2.6610
H3	1.0934	2.0011		2.1534	2.1534	2.5020	2.5020	2.4838	2.4838	3.0612	3.0612
C4	1.5149	2.3684	2.1534		2.5454	1.0911	2.8307	1.0894	3.4807	1.0907	2.7850
C5	1.5149	2.3684	2.1534	2.5454		2.8307	1.0911	3.4807	1.0894	2.7850	1.0907
H6	2.1518	3.3186	2.5020	1.0911	2.8307		2.6804	1.7678	3.8253	1.7701	3.1699
H7	2.1518	3.3186	2.5020	2.8307	1.0911	2.6804		3.8253	1.7678	3.1699	1.7701
H8	2.1544	2.6048	2.4838	1.0894	3.4807	1.7678	3.8253		4.2934	1.7706	3.7698
H9	2.1544	2.6048	2.4838	3.4807	1.0894	3.8253	1.7678	4.2934		3.7698	1.7706
H10	2.1551	2.6610	3.0612	1.0907	2.7850	1.7701	3.1699	1.7706	3.7698		2.5799
H11	2.1551	2.6610	3.0612	2.7850	1.0907	3.1699	1.7701	3.7698	1.7706	2.5799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.565	C1	C4	H10	110.549
C1	C5	H7	110.261	C1	C5	H9	110.565
C1	C5	H11	110.549	F2	C1	H3	105.437
F2	C1	C4	108.082	F2	C1	C5	108.082
H3	C1	C4	110.252	H3	C1	C5	110.252
C4	C1	C5	114.305	H7	C5	H9	108.333
H7	C5	H11	108.453	H8	C4	H10	108.612
H9	C5	H11	108.612

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.331
2	F	-0.482
3	H	0.144
4	C	-0.453
5	C	-0.453
6	H	0.157
7	H	0.157
8	H	0.143
9	H	0.143
10	H	0.157
11	H	0.157

	x	y	z	Total
	1.601	-1.270	0.000	2.043
CHELPG
AIM
ESP

	x	y	z
x	5.727	-0.143	0.000
y	-0.143	5.880	0.000
z	0.000	0.000	6.529

<r²>	86.156
(<r²>)^1/2	9.282

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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