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	hartrees
Energy at 0K	-218.103399
Energy at 298.15K	-218.111140
HF Energy	-218.103399
Nuclear repulsion energy	131.729360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3035	26.72
2	A'	3074	3030	47.44
3	A'	2994	2951	8.74
4	A'	2955	2912	44.07
5	A'	1493	1472	5.57
6	A'	1474	1453	5.73
7	A'	1392	1372	15.35
8	A'	1351	1332	17.45
9	A'	1175	1158	10.18
10	A'	1137	1120	48.43
11	A'	940	927	34.69
12	A'	817	805	6.28
13	A'	463	456	2.22
14	A'	339	334	1.05
15	A'	259	255	0.07
16	A"	3078	3034	16.17
17	A"	3067	3023	0.00
18	A"	2990	2948	14.98
19	A"	1468	1447	0.00
20	A"	1461	1440	0.06
21	A"	1384	1364	29.29
22	A"	1346	1327	5.82
23	A"	1143	1127	13.55
24	A"	925	912	0.11
25	A"	908	895	0.68
26	A"	392	386	5.65
27	A"	220	217	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	0.244	0.000
F2	-0.877	1.048	0.000
H3	1.149	0.935	0.000
C4	0.282	-0.587	1.277
C5	0.282	-0.587	-1.277
H6	1.200	-1.194	1.349
H7	1.200	-1.194	-1.349
H8	0.226	0.067	2.162
H9	0.226	0.067	-2.162
H10	-0.587	-1.267	1.290
H11	-0.587	-1.267	-1.290

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4102	1.1088	1.5231	1.5231	2.1751	2.1751	2.1701	2.1701	2.1687	2.1687
F2	1.4102		2.0291	2.3758	2.3758	3.3407	3.3407	2.6180	2.6180	2.6660	2.6660
H3	1.1088	2.0291		2.1673	2.1673	2.5206	2.5206	2.5059	2.5059	3.0866	3.0866
C4	1.5231	2.3758	2.1673		2.5531	1.1034	2.8469	1.1022	3.5008	1.1035	2.7941
C5	1.5231	2.3758	2.1673	2.5531		2.8469	1.1034	3.5008	1.1022	2.7941	1.1035
H6	2.1751	3.3407	2.5206	1.1034	2.8469		2.6977	1.7890	3.8556	1.7900	3.1885
H7	2.1751	3.3407	2.5206	2.8469	1.1034	2.6977		3.8556	1.7890	3.1885	1.7900
H8	2.1701	2.6180	2.5059	1.1022	3.5008	1.7890	3.8556		4.3243	1.7891	3.7897
H9	2.1701	2.6180	2.5059	3.5008	1.1022	3.8556	1.7890	4.3243		3.7897	1.7891
H10	2.1687	2.6660	3.0866	1.1035	2.7941	1.7900	3.1885	1.7891	3.7897		2.5809
H11	2.1687	2.6660	3.0866	2.7941	1.1035	3.1885	1.7900	3.7897	1.7891	2.5809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.476	C1	C4	H10	110.286
C1	C5	H7	110.797	C1	C5	H9	110.476
C1	C5	H11	110.286	F2	C1	H3	106.713
F2	C1	C4	108.118	F2	C1	C5	108.118
H3	C1	C4	109.865	H3	C1	C5	109.865
C4	C1	C5	113.884	H7	C5	H9	108.402
H7	C5	H11	108.398	H8	C4	H10	108.408
H9	C5	H11	108.408

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

using model chemistry: PBEPBE/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	0.179
2	F	-0.294
3	H	0.132
4	C	-0.506
5	C	-0.506
6	H	0.157
7	H	0.157
8	H	0.173
9	H	0.173
10	H	0.168
11	H	0.168

	x	y	z	Total
	1.230	-1.010	0.000	1.591
CHELPG
AIM
ESP

	x	y	z
x	4.925	-0.043	0.000
y	-0.043	4.983	0.000
z	0.000	0.000	5.528

<r²>	86.340
(<r²>)^1/2	9.292

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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