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	hartrees
Energy at 0K	-218.138454
Energy at 298.15K	-218.146128
HF Energy	-218.138454
Nuclear repulsion energy	131.240137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	3055	24.40
2	A'	3062	3044	39.58
3	A'	2979	2961	11.41
4	A'	2974	2956	24.85
5	A'	1433	1424	7.13
6	A'	1413	1405	6.12
7	A'	1341	1333	17.70
8	A'	1290	1282	8.19
9	A'	1145	1138	9.67
10	A'	1082	1076	50.26
11	A'	904	898	42.48
12	A'	794	789	22.84
13	A'	459	456	2.73
14	A'	343	341	1.30
15	A'	241	239	0.03
16	A"	3072	3053	15.43
17	A"	3056	3037	0.45
18	A"	2975	2957	13.15
19	A"	1406	1397	0.00
20	A"	1403	1394	0.14
21	A"	1343	1335	33.48
22	A"	1304	1296	0.09
23	A"	1133	1126	12.96
24	A"	900	894	0.04
25	A"	889	883	0.63
26	A"	391	388	6.11
27	A"	197	196	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.286	0.235	0.000
F2	-0.891	1.052	0.000
H3	1.134	0.950	0.000
C4	0.286	-0.587	1.279
C5	0.286	-0.587	-1.279
H6	1.214	-1.185	1.344
H7	1.214	-1.185	-1.344
H8	0.234	0.072	2.164
H9	0.234	0.072	-2.164
H10	-0.578	-1.277	1.296
H11	-0.578	-1.277	-1.296

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4324	1.1097	1.5196	1.5196	2.1644	2.1644	2.1703	2.1703	2.1708	2.1708
F2	1.4324		2.0271	2.3881	2.3881	3.3527	3.3527	2.6279	2.6279	2.6838	2.6838
H3	1.1097	2.0271		2.1716	2.1716	2.5245	2.5245	2.5025	2.5025	3.0940	3.0940
C4	1.5196	2.3881	2.1716		2.5571	1.1065	2.8459	1.1043	3.5049	1.1060	2.8024
C5	1.5196	2.3881	2.1716	2.5571		2.8459	1.1065	3.5049	1.1043	2.8024	1.1060
H6	2.1644	3.3527	2.5245	1.1065	2.8459		2.6886	1.7922	3.8530	1.7951	3.1928
H7	2.1644	3.3527	2.5245	2.8459	1.1065	2.6886		3.8530	1.7922	3.1928	1.7951
H8	2.1703	2.6279	2.5025	1.1043	3.5049	1.7922	3.8530		4.3271	1.7975	3.8015
H9	2.1703	2.6279	2.5025	3.5049	1.1043	3.8530	1.7922	4.3271		3.8015	1.7975
H10	2.1708	2.6838	3.0940	1.1060	2.8024	1.7951	3.1928	1.7975	3.8015		2.5930
H11	2.1708	2.6838	3.0940	2.8024	1.1060	3.1928	1.7951	3.8015	1.7975	2.5930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.612	C1	C4	H10	110.557
C1	C5	H7	110.013	C1	C5	H9	110.612
C1	C5	H11	110.557	F2	C1	H3	105.057
F2	C1	C4	107.956	F2	C1	C5	107.956
H3	C1	C4	110.398	H3	C1	C5	110.398
C4	C1	C5	114.574	H7	C5	H9	108.314
H7	C5	H11	108.455	H8	C4	H10	108.826
H9	C5	H11	108.826

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

using model chemistry: PBEPBE/aug-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	0.855
2	F	-0.512
3	H	-0.425
4	C	0.529
5	C	0.529
6	H	-0.149
7	H	-0.149
8	H	-0.193
9	H	-0.193
10	H	-0.146
11	H	-0.146

	x	y	z	Total
	1.575	-1.257	0.000	2.015
CHELPG
AIM
ESP

	x	y	z
x	6.174	-0.167	0.000
y	-0.167	6.339	0.000
z	0.000	0.000	7.040

<r²>	87.366
(<r²>)^1/2	9.347

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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