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	hartrees
Energy at 0K	-218.210957
Energy at 298.15K	-218.218724
HF Energy	-218.210957
Nuclear repulsion energy	130.461335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	3102	47.01
2	A'	3088	3088	58.93
3	A'	3003	3003	8.19
4	A'	2999	2999	44.47
5	A'	1529	1529	10.19
6	A'	1511	1511	6.13
7	A'	1439	1439	10.17
8	A'	1352	1352	17.19
9	A'	1209	1209	12.16
10	A'	1138	1138	26.57
11	A'	909	909	29.67
12	A'	792	792	18.09
13	A'	468	468	2.95
14	A'	350	350	1.68
15	A'	254	254	0.11
16	A"	3097	3097	22.14
17	A"	3080	3080	1.76
18	A"	2997	2997	19.05
19	A"	1508	1508	0.16
20	A"	1498	1498	0.81
21	A"	1423	1423	14.19
22	A"	1385	1385	17.20
23	A"	1162	1162	18.46
24	A"	964	964	0.97
25	A"	944	944	0.12
26	A"	380	380	7.95
27	A"	214	214	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.299	0.238	0.000
F2	-0.924	1.050	0.000
H3	1.132	0.960	0.000
C4	0.299	-0.588	1.281
C5	0.299	-0.588	-1.281
H6	1.223	-1.181	1.352
H7	1.223	-1.181	-1.352
H8	0.233	0.064	2.162
H9	0.233	0.064	-2.162
H10	-0.558	-1.276	1.290
H11	-0.558	-1.276	-1.290

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4679	1.1017	1.5249	1.5249	2.1672	2.1672	2.1702	2.1702	2.1661	2.1661
F2	1.4679		2.0574	2.4129	2.4129	3.3787	3.3787	2.6434	2.6434	2.6851	2.6851
H3	1.1017	2.0574		2.1754	2.1754	2.5340	2.5340	2.5071	2.5071	3.0852	3.0852
C4	1.5249	2.4129	2.1754		2.5629	1.1000	2.8534	1.0976	3.5053	1.0989	2.7963
C5	1.5249	2.4129	2.1754	2.5629		2.8534	1.1000	3.5053	1.0976	2.7963	1.0989
H6	2.1672	3.3787	2.5340	1.1000	2.8534		2.7048	1.7843	3.8575	1.7844	3.1878
H7	2.1672	3.3787	2.5340	2.8534	1.1000	2.7048		3.8575	1.7843	3.1878	1.7844
H8	2.1702	2.6434	2.5071	1.0976	3.5053	1.7843	3.8575		4.3243	1.7837	3.7865
H9	2.1702	2.6434	2.5071	3.5053	1.0976	3.8575	1.7843	4.3243		3.7865	1.7837
H10	2.1661	2.6851	3.0852	1.0989	2.7963	1.7844	3.1878	1.7837	3.7865		2.5798
H11	2.1661	2.6851	3.0852	2.7963	1.0989	3.1878	1.7844	3.7865	1.7837	2.5798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.637	C1	C4	H10	110.235
C1	C5	H7	110.257	C1	C5	H9	110.637
C1	C5	H11	110.235	F2	C1	H3	105.497
F2	C1	C4	107.443	F2	C1	C5	107.443
H3	C1	C4	110.801	H3	C1	C5	110.801
C4	C1	C5	114.354	H7	C5	H9	108.568
H7	C5	H11	108.489	H8	C4	H10	108.595
H9	C5	H11	108.595

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

using model chemistry: B97D3/6-31G

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	0.161
2	F	-0.348
3	H	0.139
4	C	-0.436
5	C	-0.436
6	H	0.141
7	H	0.141
8	H	0.162
9	H	0.162
10	H	0.157
11	H	0.157

	x	y	z	Total
	1.718	-1.347	0.000	2.183
CHELPG
AIM
ESP

	x	y	z
x	4.856	-0.141	0.000
y	-0.141	4.849	0.000
z	0.000	0.000	5.260

<r²>	87.623
(<r²>)^1/2	9.361

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

using model chemistry: B97D3/6-31G

States and conformations

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