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	hartrees
Energy at 0K	-218.114653
Energy at 298.15K	-218.122362
HF Energy	-218.114653
Nuclear repulsion energy	131.511845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3054	20.93
2	A'	3066	3048	39.46
3	A'	2979	2961	8.41
4	A'	2941	2924	41.54
5	A'	1433	1425	4.38
6	A'	1410	1402	6.34
7	A'	1344	1336	16.00
8	A'	1307	1299	12.04
9	A'	1148	1142	12.35
10	A'	1104	1098	49.66
11	A'	922	917	34.73
12	A'	810	805	10.97
13	A'	460	457	2.22
14	A'	339	337	0.98
15	A'	252	250	0.11
16	A"	3071	3053	13.66
17	A"	3060	3042	0.03
18	A"	2975	2958	15.05
19	A"	1406	1398	0.26
20	A"	1401	1393	0.40
21	A"	1344	1337	33.29
22	A"	1306	1298	2.11
23	A"	1132	1125	13.54
24	A"	903	898	0.02
25	A"	890	885	0.58
26	A"	390	388	6.25
27	A"	211	209	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.240	0.000
F2	-0.877	1.052	0.000
H3	1.152	0.937	0.000
C4	0.281	-0.588	1.276
C5	0.281	-0.588	-1.276
H6	1.205	-1.196	1.348
H7	1.205	-1.196	-1.348
H8	0.227	0.070	2.166
H9	0.227	0.070	-2.166
H10	-0.591	-1.273	1.293
H11	-0.591	-1.273	-1.293

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4150	1.1150	1.5207	1.5207	2.1761	2.1761	2.1729	2.1729	2.1729	2.1729
F2	1.4150		2.0323	2.3789	2.3789	3.3484	3.3484	2.6220	2.6220	2.6756	2.6756
H3	1.1150	2.0323		2.1702	2.1702	2.5245	2.5245	2.5094	2.5094	3.0971	3.0971
C4	1.5207	2.3789	2.1702		2.5512	1.1089	2.8475	1.1075	3.5037	1.1093	2.7979
C5	1.5207	2.3789	2.1702	2.5512		2.8475	1.1089	3.5037	1.1075	2.7979	1.1093
H6	2.1761	3.3484	2.5245	1.1089	2.8475		2.6963	1.7966	3.8608	1.7987	3.1950
H7	2.1761	3.3484	2.5245	2.8475	1.1089	2.6963		3.8608	1.7966	3.1950	1.7987
H8	2.1729	2.6220	2.5094	1.1075	3.5037	1.7966	3.8608		4.3310	1.7976	3.7989
H9	2.1729	2.6220	2.5094	3.5037	1.1075	3.8608	1.7966	4.3310		3.7989	1.7976
H10	2.1729	2.6756	3.0971	1.1093	2.7979	1.7987	3.1950	1.7976	3.7989		2.5861
H11	2.1729	2.6756	3.0971	2.7979	1.1093	3.1950	1.7987	3.7989	1.7976	2.5861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.551	C1	C4	H10	110.446
C1	C5	H7	110.720	C1	C5	H9	110.551
C1	C5	H11	110.446	F2	C1	H3	106.286
F2	C1	C4	108.205	F2	C1	C5	108.205
H3	C1	C4	109.894	H3	C1	C5	109.894
C4	C1	C5	114.038	H7	C5	H9	108.307
H7	C5	H11	108.365	H8	C4	H10	108.372
H9	C5	H11	108.372

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.075
2	F	-0.227
3	H	0.011
4	C	-0.040
5	C	-0.040
6	H	0.032
7	H	0.032
8	H	0.040
9	H	0.040
10	H	0.039
11	H	0.039

	x	y	z	Total
	1.278	-1.037	0.000	1.645
CHELPG
AIM
ESP

	x	y	z
x	5.157	-0.019	0.000
y	-0.019	5.269	0.000
z	0.000	0.000	5.956

<r²>	86.704
(<r²>)^1/2	9.311

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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