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	hartrees
Energy at 0K	-218.103396
Energy at 298.15K	-218.111140
HF Energy	-218.103396
Nuclear repulsion energy	131.729504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3028	26.63
2	A'	3073	3022	47.55
3	A'	2994	2944	8.69
4	A'	2954	2905	44.14
5	A'	1493	1469	5.69
6	A'	1474	1449	5.57
7	A'	1392	1369	15.37
8	A'	1350	1328	17.60
9	A'	1175	1155	10.36
10	A'	1137	1118	48.32
11	A'	940	925	34.54
12	A'	816	803	6.27
13	A'	462	455	2.21
14	A'	340	334	1.07
15	A'	260	255	0.08
16	A"	3077	3027	16.15
17	A"	3066	3016	0.01
18	A"	2990	2940	14.99
19	A"	1468	1443	0.00
20	A"	1462	1437	0.08
21	A"	1384	1361	29.31
22	A"	1345	1323	5.88
23	A"	1143	1124	13.51
24	A"	924	909	0.11
25	A"	908	893	0.68
26	A"	392	386	5.65
27	A"	221	217	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.244	0.000
F2	-0.877	1.048	0.000
H3	1.149	0.935	0.000
C4	0.281	-0.587	1.277
C5	0.281	-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	-0.588	-1.267	1.291
H11	-0.588	-1.267	-1.291

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4101	1.1089	1.5231	1.5231	2.1751	2.1751	2.1701	2.1701	2.1688	2.1688
F2	1.4101		2.0290	2.3758	2.3758	3.3407	3.3407	2.6180	2.6180	2.6661	2.6661
H3	1.1089	2.0290		2.1672	2.1672	2.5206	2.5206	2.5058	2.5058	3.0867	3.0867
C4	1.5231	2.3758	2.1672		2.5532	1.1035	2.8470	1.1022	3.5008	1.1036	2.7945
C5	1.5231	2.3758	2.1672	2.5532		2.8470	1.1035	3.5008	1.1022	2.7945	1.1036
H6	2.1751	3.3407	2.5206	1.1035	2.8470		2.6978	1.7890	3.8557	1.7900	3.1889
H7	2.1751	3.3407	2.5206	2.8470	1.1035	2.6978		3.8557	1.7890	3.1889	1.7900
H8	2.1701	2.6180	2.5058	1.1022	3.5008	1.7890	3.8557		4.3243	1.7890	3.7901
H9	2.1701	2.6180	2.5058	3.5008	1.1022	3.8557	1.7890	4.3243		3.7901	1.7890
H10	2.1688	2.6661	3.0867	1.1036	2.7945	1.7900	3.1889	1.7890	3.7901		2.5817
H11	2.1688	2.6661	3.0867	2.7945	1.1036	3.1889	1.7900	3.7901	1.7890	2.5817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.475	C1	C4	H10	110.297
C1	C5	H7	110.800	C1	C5	H9	110.475
C1	C5	H11	110.297	F2	C1	H3	106.707
F2	C1	C4	108.121	F2	C1	C5	108.121
H3	C1	C4	109.861	H3	C1	C5	109.861
C4	C1	C5	113.892	H7	C5	H9	108.401
H7	C5	H11	108.395	H8	C4	H10	108.398
H9	C5	H11	108.398

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

using model chemistry: PBEPBEultrafine/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
	1.229	-1.011	0.000	1.591
CHELPG
AIM
ESP

	x	y	z
x	4.925	-0.043	0.000
y	-0.043	4.984	0.000
z	0.000	0.000	5.528

<r²>	86.341
(<r²>)^1/2	9.292

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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