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	hartrees
Energy at 0K	-218.352265
Energy at 298.15K	-218.360009
HF Energy	-218.352265
Nuclear repulsion energy	131.939519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3070	3028	36.14
2	A'	3062	3020	49.89
3	A'	2989	2948	11.50
4	A'	2971	2930	31.39
5	A'	1481	1461	6.67
6	A'	1462	1442	5.35
7	A'	1386	1367	12.89
8	A'	1336	1318	10.63
9	A'	1171	1155	8.32
10	A'	1115	1099	45.15
11	A'	908	896	53.85
12	A'	798	787	16.15
13	A'	470	464	2.83
14	A'	349	344	1.11
15	A'	248	245	0.07
16	A"	3068	3026	20.88
17	A"	3054	3012	0.62
18	A"	2984	2943	17.07
19	A"	1457	1437	0.00
20	A"	1450	1430	0.10
21	A"	1375	1356	23.57
22	A"	1349	1330	4.40
23	A"	1133	1118	16.99
24	A"	923	911	0.41
25	A"	909	897	0.04
26	A"	400	395	6.07
27	A"	207	204	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	0.239	0.000
F2	-0.879	1.055	0.000
H3	1.131	0.936	0.000
C4	0.282	-0.589	1.273
C5	0.282	-0.589	-1.273
H6	1.198	-1.187	1.331
H7	1.198	-1.187	-1.331
H8	0.234	0.057	2.154
H9	0.234	0.057	-2.154
H10	-0.577	-1.269	1.286
H11	-0.577	-1.269	-1.286

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4190	1.0988	1.5183	1.5183	2.1549	2.1549	2.1624	2.1624	2.1597	2.1597
F2	1.4190		2.0137	2.3811	2.3811	3.3332	3.3332	2.6221	2.6221	2.6729	2.6729
H3	1.0988	2.0137		2.1604	2.1604	2.5067	2.5067	2.4938	2.4938	3.0712	3.0712
C4	1.5183	2.3811	2.1604		2.5456	1.0955	2.8243	1.0936	3.4876	1.0950	2.7836
C5	1.5183	2.3811	2.1604	2.5456		2.8243	1.0955	3.4876	1.0936	2.7836	1.0950
H6	2.1549	3.3332	2.5067	1.0955	2.8243		2.6621	1.7757	3.8239	1.7770	3.1634
H7	2.1549	3.3332	2.5067	2.8243	1.0955	2.6621		3.8239	1.7757	3.1634	1.7770
H8	2.1624	2.6221	2.4938	1.0936	3.4876	1.7757	3.8239		4.3083	1.7794	3.7751
H9	2.1624	2.6221	2.4938	3.4876	1.0936	3.8239	1.7757	4.3083		3.7751	1.7794
H10	2.1597	2.6729	3.0712	1.0950	2.7836	1.7770	3.1634	1.7794	3.7751		2.5729
H11	2.1597	2.6729	3.0712	2.7836	1.0950	3.1634	1.7770	3.7751	1.7794	2.5729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.712	C1	C4	H10	110.422
C1	C5	H7	110.006	C1	C5	H9	110.712
C1	C5	H11	110.422	F2	C1	H3	105.513
F2	C1	C4	108.269	F2	C1	C5	108.269
H3	C1	C4	110.245	H3	C1	C5	110.245
C4	C1	C5	113.916	H7	C5	H9	108.421
H7	C5	H11	108.433	H8	C4	H10	108.786
H9	C5	H11	108.786

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

using model chemistry: B97D3/Def2TZVPP

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	-0.249
3	H	0.019
4	C	-0.158
5	C	-0.158
6	H	0.049
7	H	0.049
8	H	0.064
9	H	0.064
10	H	0.053
11	H	0.053

	x	y	z	Total
	1.472	-1.194	0.000	1.896
CHELPG
AIM
ESP

	x	y	z
x	5.697	-0.099	0.000
y	-0.099	5.843	0.000
z	0.000	0.000	6.533

<r²>	86.470
(<r²>)^1/2	9.299

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

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