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	hartrees
Energy at 0K	-45.325205
Energy at 298.15K	-45.332946
HF Energy	-45.325205
Nuclear repulsion energy	75.887346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3027	66.85
2	A'	3090	3011	65.54
3	A'	3034	2957	22.38
4	A'	3000	2924	16.89
5	A'	1527	1488	12.93
6	A'	1508	1470	7.73
7	A'	1441	1404	15.37
8	A'	1351	1317	16.14
9	A'	1208	1177	12.90
10	A'	1134	1105	32.59
11	A'	912	888	35.41
12	A'	784	764	26.71
13	A'	460	448	3.93
14	A'	343	334	1.56
15	A'	239	233	0.12
16	A"	3100	3021	24.53
17	A"	3082	3003	3.42
18	A"	2996	2919	19.50
19	A"	1507	1469	0.28
20	A"	1496	1458	0.85
21	A"	1428	1392	26.77
22	A"	1382	1346	10.96
23	A"	1169	1139	16.13
24	A"	957	932	0.31
25	A"	945	921	0.75
26	A"	381	371	9.43
27	A"	198	193	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.305	0.236	0.000
F2	-0.938	1.042	0.000
H3	1.114	0.979	0.000
C4	0.305	-0.586	1.295
C5	0.305	-0.586	-1.295
H6	1.236	-1.162	1.379
H7	1.236	-1.162	-1.379
H8	0.224	0.073	2.167
H9	0.224	0.073	-2.167
H10	-0.541	-1.284	1.305
H11	-0.541	-1.284	-1.305

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4811	1.0984	1.5338	1.5338	2.1741	2.1741	2.1743	2.1743	2.1748	2.1748
F2	1.4811		2.0528	2.4230	2.4230	3.3896	3.3896	2.6424	2.6424	2.6965	2.6965
H3	1.0984	2.0528		2.1865	2.1865	2.5505	2.5505	2.5115	2.5115	3.0925	3.0925
C4	1.5338	2.4230	2.1865		2.5899	1.0988	2.8899	1.0958	3.5247	1.0968	2.8217
C5	1.5338	2.4230	2.1865	2.5899		2.8899	1.0988	3.5247	1.0958	2.8217	1.0968
H6	2.1741	3.3896	2.5505	1.0988	2.8899		2.7586	1.7811	3.8892	1.7828	3.2215
H7	2.1741	3.3896	2.5505	2.8899	1.0988	2.7586		3.8892	1.7811	3.2215	1.7828
H8	2.1743	2.6424	2.5115	1.0958	3.5247	1.7811	3.8892		4.3333	1.7804	3.8051
H9	2.1743	2.6424	2.5115	3.5247	1.0958	3.8892	1.7811	4.3333		3.8051	1.7804
H10	2.1748	2.6965	3.0925	1.0968	2.8217	1.7828	3.2215	1.7804	3.8051		2.6098
H11	2.1748	2.6965	3.0925	2.8217	1.0968	3.2215	1.7828	3.8051	1.7804	2.6098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.440	C1	C4	H10	110.423
C1	C5	H7	110.252	C1	C5	H9	110.440
C1	C5	H11	110.423	F2	C1	H3	104.488
F2	C1	C4	106.948	F2	C1	C5	106.948
H3	C1	C4	111.255	H3	C1	C5	111.255
C4	C1	C5	115.181	H7	C5	H9	108.501
H7	C5	H11	108.583	H8	C4	H10	108.583
H9	C5	H11	108.583

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

using model chemistry: B3LYP/CEP-121G

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	0.214
2	F	-0.303
3	H	0.127
4	C	-0.488
5	C	-0.488
6	H	0.141
7	H	0.141
8	H	0.171
9	H	0.171
10	H	0.157
11	H	0.157

	x	y	z	Total
	2.081	-1.558	0.000	2.600
CHELPG
AIM
ESP

	x	y	z
x	5.313	-0.144	0.000
y	-0.144	5.297	0.000
z	0.000	0.000	5.737

<r²>	76.075
(<r²>)^1/2	8.722

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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