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	hartrees
Energy at 0K	-575.782390
Energy at 298.15K	-575.785795
HF Energy	-575.366272
Nuclear repulsion energy	359.406115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3146	22.33
2	A'	1467	1467	1.09
3	A'	1330	1330	164.85
4	A'	1209	1209	214.59
5	A'	1149	1149	145.92
6	A'	875	875	53.90
7	A'	726	726	34.91
8	A'	580	580	14.65
9	A'	522	522	8.38
10	A'	364	364	0.06
11	A'	245	245	4.39
12	A"	1405	1405	11.99
13	A"	1229	1229	390.65
14	A"	1156	1156	112.42
15	A"	585	585	0.68
16	A"	417	417	1.08
17	A"	211	211	2.93
18	A"	68	68	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.601	0.000
C2	-0.603	0.748	0.000
F3	1.444	-0.447	0.000
F4	-0.234	-1.299	1.086
F5	-0.234	-1.299	-1.086
F6	-0.234	1.440	-1.100
F7	-0.234	1.440	1.100
H8	-1.684	0.608	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5300	1.3323	1.3391	1.3391	2.3451	2.3451	2.1717
C2	1.5300		2.3698	2.3466	2.3466	1.3513	1.3513	1.0900
F3	1.3323	2.3698		2.1723	2.1723	2.7539	2.7539	3.3008
F4	1.3391	2.3466	2.1723		2.1727	3.5048	2.7391	2.6311
F5	1.3391	2.3466	2.1723	2.1727		2.7391	3.5048	2.6311
F6	2.3451	1.3513	2.7539	3.5048	2.7391		2.2005	2.0014
F7	2.3451	1.3513	2.7539	2.7391	3.5048	2.2005		2.0014
H8	2.1717	1.0900	3.3008	2.6311	2.6311	2.0014	2.0014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.797	C1	C2	F7	108.797
C1	C2	H8	110.857	C2	C1	F3	111.589
C2	C1	F4	109.567	C2	C1	F5	109.567
F3	C1	F4	108.810	F3	C1	F5	108.810
F4	C1	F5	108.436	F6	C2	F7	109.016
F6	C2	H8	109.670	F7	C2	H8	109.670

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B2PLYP/6-311G**

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	0.582
2	C	0.338
3	F	-0.191
4	F	-0.203
5	F	-0.203
6	F	-0.220
7	F	-0.220
8	H	0.117

	x	y	z	Total
	-1.523	-0.079	0.000	1.525
CHELPG
AIM
ESP

	x	y	z
x	3.376	0.063	0.000
y	0.063	3.339	0.000
z	0.000	0.000	3.566

<r²>	167.401
(<r²>)^1/2	12.938

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)