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	hartrees
Energy at 0K	-218.131012
Energy at 298.15K	-218.138881
HF Energy	-218.131012
Nuclear repulsion energy	132.836364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3022	24.85
2	A'	3166	3018	45.88
3	A'	3082	2937	7.11
4	A'	3064	2921	39.67
5	A'	1539	1467	5.99
6	A'	1518	1447	6.15
7	A'	1442	1375	22.13
8	A'	1403	1338	16.48
9	A'	1217	1160	15.22
10	A'	1189	1133	53.14
11	A'	988	942	31.63
12	A'	848	809	5.86
13	A'	478	455	2.60
14	A'	350	333	0.99
15	A'	264	252	0.09
16	A"	3169	3021	14.91
17	A"	3160	3011	0.08
18	A"	3078	2934	13.92
19	A"	1513	1442	0.01
20	A"	1507	1436	0.00
21	A"	1439	1371	34.23
22	A"	1393	1328	2.78
23	A"	1185	1129	12.58
24	A"	956	911	0.00
25	A"	938	894	0.99
26	A"	407	388	6.09
27	A"	222	212	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	0.245	0.000
F2	-0.865	1.039	0.000
H3	1.138	0.929	0.000
C4	0.278	-0.583	1.268
C5	0.278	-0.583	-1.268
H6	1.188	-1.188	1.336
H7	1.188	-1.188	-1.336
H8	0.226	0.066	2.147
H9	0.226	0.066	-2.147
H10	-0.588	-1.254	1.281
H11	-0.588	-1.254	-1.281

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3924	1.0989	1.5138	1.5138	2.1603	2.1603	2.1553	2.1553	2.1534	2.1534
F2	1.3924		2.0065	2.3550	2.3550	3.3113	3.3113	2.5980	2.5980	2.6420	2.6420
H3	1.0989	2.0065		2.1520	2.1520	2.5040	2.5040	2.4875	2.4875	3.0633	3.0633
C4	1.5138	2.3550	2.1520		2.5351	1.0951	2.8239	1.0941	3.4762	1.0953	2.7741
C5	1.5138	2.3550	2.1520	2.5351		2.8239	1.0951	3.4762	1.0941	2.7741	1.0953
H6	2.1603	3.3113	2.5040	1.0951	2.8239		2.6726	1.7764	3.8253	1.7773	3.1634
H7	2.1603	3.3113	2.5040	2.8239	1.0951	2.6726		3.8253	1.7764	3.1634	1.7773
H8	2.1553	2.5980	2.4875	1.0941	3.4762	1.7764	3.8253		4.2945	1.7758	3.7626
H9	2.1553	2.5980	2.4875	3.4762	1.0941	3.8253	1.7764	4.2945		3.7626	1.7758
H10	2.1534	2.6420	3.0633	1.0953	2.7741	1.7773	3.1634	1.7758	3.7626		2.5624
H11	2.1534	2.6420	3.0633	2.7741	1.0953	3.1634	1.7773	3.7626	1.7758	2.5624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.438	C1	C4	H10	110.211
C1	C5	H7	110.784	C1	C5	H9	110.438
C1	C5	H11	110.211	F2	C1	H3	106.698
F2	C1	C4	108.184	F2	C1	C5	108.184
H3	C1	C4	109.892	H3	C1	C5	109.892
C4	C1	C5	113.721	H7	C5	H9	108.474
H7	C5	H11	108.467	H8	C4	H10	108.397
H9	C5	H11	108.397

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

using model chemistry: PBE1PBE/6-31G**

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	0.187
2	F	-0.327
3	H	0.150
4	C	-0.547
5	C	-0.547
6	H	0.171
7	H	0.171
8	H	0.188
9	H	0.188
10	H	0.182
11	H	0.182

	x	y	z	Total
	1.311	-1.061	0.000	1.686
CHELPG
AIM
ESP

	x	y	z
x	4.771	-0.019	0.000
y	-0.019	4.812	0.000
z	0.000	0.000	5.295

<r²>	85.170
(<r²>)^1/2	9.229

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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