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	hartrees
Energy at 0K	-218.286530
Energy at 298.15K	-218.294256
HF Energy	-218.286530
Nuclear repulsion energy	131.265818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	3081	37.94
2	A'	3069	3069	54.85
3	A'	2988	2988	26.30
4	A'	2988	2988	17.11
5	A'	1459	1459	6.31
6	A'	1438	1438	4.79
7	A'	1368	1368	14.30
8	A'	1314	1314	9.52
9	A'	1162	1162	8.49
10	A'	1096	1096	44.32
11	A'	903	903	51.34
12	A'	791	791	26.18
13	A'	468	468	2.98
14	A'	351	351	1.30
15	A'	248	248	0.05
16	A"	3079	3079	21.91
17	A"	3061	3061	1.17
18	A"	2983	2983	18.62
19	A"	1432	1432	0.00
20	A"	1427	1427	0.02
21	A"	1364	1364	26.70
22	A"	1329	1329	1.18
23	A"	1135	1135	14.85
24	A"	916	916	0.21
25	A"	903	903	0.12
26	A"	396	396	6.31
27	A"	199	199	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	0.236	0.000
F2	-0.889	1.057	0.000
H3	1.132	0.946	0.000
C4	0.285	-0.590	1.278
C5	0.285	-0.590	-1.278
H6	1.210	-1.187	1.334
H7	1.210	-1.187	-1.334
H8	0.238	0.063	2.162
H9	0.238	0.063	-2.162
H10	-0.577	-1.277	1.295
H11	-0.577	-1.277	-1.295

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4326	1.1054	1.5215	1.5215	2.1588	2.1588	2.1698	2.1698	2.1695	2.1695
F2	1.4326		2.0239	2.3925	2.3925	3.3501	3.3501	2.6332	2.6332	2.6876	2.6876
H3	1.1054	2.0239		2.1700	2.1700	2.5167	2.5167	2.5008	2.5008	3.0880	3.0880
C4	1.5215	2.3925	2.1700		2.5561	1.1029	2.8350	1.1005	3.5023	1.1020	2.7989
C5	1.5215	2.3925	2.1700	2.5561		2.8350	1.1029	3.5023	1.1005	2.7989	1.1020
H6	2.1588	3.3501	2.5167	1.1029	2.8350		2.6684	1.7874	3.8387	1.7897	3.1801
H7	2.1588	3.3501	2.5167	2.8350	1.1029	2.6684		3.8387	1.7874	3.1801	1.7897
H8	2.1698	2.6332	2.5008	1.1005	3.5023	1.7874	3.8387		4.3249	1.7924	3.7964
H9	2.1698	2.6332	2.5008	3.5023	1.1005	3.8387	1.7874	4.3249		3.7964	1.7924
H10	2.1695	2.6876	3.0880	1.1020	2.7989	1.7897	3.1801	1.7924	3.7964		2.5896
H11	2.1695	2.6876	3.0880	2.7989	1.1020	3.1801	1.7897	3.7964	1.7924	2.5896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.672	C1	C4	H10	110.554
C1	C5	H7	109.662	C1	C5	H9	110.672
C1	C5	H11	110.554	F2	C1	H3	105.045
F2	C1	C4	108.131	F2	C1	C5	108.131
H3	C1	C4	110.392	H3	C1	C5	110.392
C4	C1	C5	114.282	H7	C5	H9	108.431
H7	C5	H11	108.520	H8	C4	H10	108.944
H9	C5	H11	108.944

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

using model chemistry: B97D3/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	0.836
2	F	-0.544
3	H	-0.416
4	C	0.554
5	C	0.554
6	H	-0.148
7	H	-0.148
8	H	-0.196
9	H	-0.196
10	H	-0.148
11	H	-0.148

	x	y	z	Total
	1.592	-1.280	0.000	2.042
CHELPG
AIM
ESP

	x	y	z
x	6.083	-0.168	0.000
y	-0.168	6.247	0.000
z	0.000	0.000	6.930

<r²>	87.280
(<r²>)^1/2	9.342

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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