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	hartrees
Energy at 0K	-218.203714
Energy at 298.15K	-218.211416
HF Energy	-218.203714
Nuclear repulsion energy	131.894838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3023	24.39
2	A'	3053	3016	38.33
3	A'	2977	2941	9.29
4	A'	2953	2917	28.14
5	A'	1456	1439	7.61
6	A'	1438	1420	6.72
7	A'	1361	1344	15.97
8	A'	1315	1299	9.41
9	A'	1156	1142	9.43
10	A'	1103	1090	49.55
11	A'	910	899	44.46
12	A'	802	792	14.34
13	A'	461	456	2.65
14	A'	340	336	1.10
15	A'	245	242	0.05
16	A"	3058	3021	15.57
17	A"	3046	3009	0.17
18	A"	2973	2937	12.85
19	A"	1432	1415	0.00
20	A"	1426	1409	0.06
21	A"	1353	1337	32.00
22	A"	1327	1311	1.47
23	A"	1131	1118	15.41
24	A"	909	898	0.15
25	A"	897	886	0.49
26	A"	395	390	5.89
27	A"	208	205	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.238	0.000
F2	-0.881	1.050	0.000
H3	1.134	0.941	0.000
C4	0.283	-0.586	1.273
C5	0.283	-0.586	-1.273
H6	1.204	-1.183	1.340
H7	1.204	-1.183	-1.340
H8	0.228	0.064	2.155
H9	0.228	0.064	-2.155
H10	-0.577	-1.272	1.286
H11	-0.577	-1.272	-1.286

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4190	1.1036	1.5166	1.5166	2.1597	2.1597	2.1632	2.1632	2.1615	2.1615
F2	1.4190		2.0180	2.3774	2.3774	3.3359	3.3359	2.6169	2.6169	2.6713	2.6713
H3	1.1036	2.0180		2.1625	2.1625	2.5123	2.5123	2.4972	2.4972	3.0780	3.0780
C4	1.5166	2.3774	2.1625		2.5458	1.0993	2.8343	1.0976	3.4899	1.0991	2.7851
C5	1.5166	2.3774	2.1625	2.5458		2.8343	1.0993	3.4899	1.0976	2.7851	1.0991
H6	2.1597	3.3359	2.5123	1.0993	2.8343		2.6808	1.7808	3.8377	1.7831	3.1741
H7	2.1597	3.3359	2.5123	2.8343	1.0993	2.6808		3.8377	1.7808	3.1741	1.7831
H8	2.1632	2.6169	2.4972	1.0976	3.4899	1.7808	3.8377		4.3110	1.7849	3.7783
H9	2.1632	2.6169	2.4972	3.4899	1.0976	3.8377	1.7808	4.3110		3.7783	1.7849
H10	2.1615	2.6713	3.0780	1.0991	2.7851	1.7831	3.1741	1.7849	3.7783		2.5724
H11	2.1615	2.6713	3.0780	2.7851	1.0991	3.1741	1.7831	3.7783	1.7849	2.5724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.659	C1	C4	H10	110.434
C1	C5	H7	110.282	C1	C5	H9	110.659
C1	C5	H11	110.434	F2	C1	H3	105.576
F2	C1	C4	108.117	F2	C1	C5	108.117
H3	C1	C4	110.249	H3	C1	C5	110.249
C4	C1	C5	114.130	H7	C5	H9	108.310
H7	C5	H11	108.401	H8	C4	H10	108.688
H9	C5	H11	108.688

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

using model chemistry: PBEPBE/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	0.163
2	F	-0.226
3	H	0.043
4	C	-0.236
5	C	-0.236
6	H	0.074
7	H	0.074
8	H	0.092
9	H	0.092
10	H	0.080
11	H	0.080

	x	y	z	Total
	1.454	-1.172	0.000	1.868
CHELPG
AIM
ESP

	x	y	z
x	5.774	-0.092	0.000
y	-0.092	5.922	0.000
z	0.000	0.000	6.633

<r²>	86.568
(<r²>)^1/2	9.304

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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