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	hartrees
Energy at 0K	-218.343844
Energy at 298.15K	-218.351615
HF Energy	-218.343844
Nuclear repulsion energy	131.763841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3029	38.65
2	A'	3064	3020	51.93
3	A'	2991	2948	11.31
4	A'	2976	2934	32.40
5	A'	1485	1464	7.40
6	A'	1465	1444	5.45
7	A'	1393	1373	14.56
8	A'	1346	1327	12.98
9	A'	1175	1158	9.00
10	A'	1117	1101	44.68
11	A'	904	891	55.31
12	A'	795	784	19.85
13	A'	472	465	3.11
14	A'	351	346	0.99
15	A'	254	251	0.07
16	A"	3071	3026	21.03
17	A"	3057	3013	0.94
18	A"	2986	2943	16.59
19	A"	1461	1440	0.02
20	A"	1453	1432	0.08
21	A"	1380	1360	24.53
22	A"	1348	1329	5.80
23	A"	1135	1119	17.81
24	A"	928	915	0.50
25	A"	912	899	0.01
26	A"	402	396	6.54
27	A"	209	206	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	0.238	0.000
F2	-0.881	1.058	0.000
H3	1.133	0.935	0.000
C4	0.282	-0.590	1.274
C5	0.282	-0.590	-1.274
H6	1.200	-1.188	1.331
H7	1.200	-1.188	-1.331
H8	0.235	0.056	2.156
H9	0.235	0.056	-2.156
H10	-0.577	-1.270	1.289
H11	-0.577	-1.270	-1.289

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4230	1.0995	1.5193	1.5193	2.1560	2.1560	2.1638	2.1638	2.1619	2.1619
F2	1.4230		2.0180	2.3856	2.3856	3.3385	3.3385	2.6258	2.6258	2.6781	2.6781
H3	1.0995	2.0180		2.1612	2.1612	2.5065	2.5065	2.4950	2.4950	3.0734	3.0734
C4	1.5193	2.3856	2.1612		2.5471	1.0964	2.8258	1.0945	3.4898	1.0958	2.7865
C5	1.5193	2.3856	2.1612	2.5471		2.8258	1.0964	3.4898	1.0945	2.7865	1.0958
H6	2.1560	3.3385	2.5065	1.0964	2.8258		2.6630	1.7770	3.8260	1.7788	3.1665
H7	2.1560	3.3385	2.5065	2.8258	1.0964	2.6630		3.8260	1.7770	3.1665	1.7788
H8	2.1638	2.6258	2.4950	1.0945	3.4898	1.7770	3.8260		4.3111	1.7804	3.7789
H9	2.1638	2.6258	2.4950	3.4898	1.0945	3.8260	1.7770	4.3111		3.7789	1.7804
H10	2.1619	2.6781	3.0734	1.0958	2.7865	1.7788	3.1665	1.7804	3.7789		2.5770
H11	2.1619	2.6781	3.0734	2.7865	1.0958	3.1665	1.7788	3.7789	1.7804	2.5770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.704	C1	C4	H10	110.478
C1	C5	H7	109.975	C1	C5	H9	110.704
C1	C5	H11	110.478	F2	C1	H3	105.542
F2	C1	C4	108.302	F2	C1	C5	108.302
H3	C1	C4	110.202	H3	C1	C5	110.202
C4	C1	C5	113.914	H7	C5	H9	108.402
H7	C5	H11	108.467	H8	C4	H10	108.753
H9	C5	H11	108.753

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

using model chemistry: B97D3/TZVP

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	0.107
2	F	-0.244
3	H	0.095
4	C	-0.319
5	C	-0.319
6	H	0.101
7	H	0.101
8	H	0.128
9	H	0.128
10	H	0.111
11	H	0.111

	x	y	z	Total
	1.584	-1.285	0.000	2.039
CHELPG
AIM
ESP

	x	y	z
x	5.555	-0.072	0.000
y	-0.072	5.663	0.000
z	0.000	0.000	6.269

<r²>	86.696
(<r²>)^1/2	9.311

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

using model chemistry: B97D3/TZVP

States and conformations

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