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	hartrees
Energy at 0K	-132.860868
Energy at 298.15K	-132.864103
HF Energy	-132.860868
Nuclear repulsion energy	200.281102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3018	30.87
2	A'	1432	1383	0.26
3	A'	1295	1250	175.08
4	A'	1185	1144	180.75
5	A'	1129	1090	154.24
6	A'	849	820	44.80
7	A'	707	683	34.91
8	A'	563	543	14.86
9	A'	506	489	7.78
10	A'	350	338	0.07
11	A'	236	228	4.27
12	A"	1373	1326	12.31
13	A"	1207	1165	396.54
14	A"	1140	1101	110.31
15	A"	566	547	0.56
16	A"	401	387	0.95
17	A"	204	197	2.73
18	A"	63	61	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.124	-0.613	0.000
C2	-0.611	0.767	0.000
F3	1.463	-0.468	0.000
F4	-0.237	-1.318	1.097
F5	-0.237	-1.318	-1.097
F6	-0.237	1.466	-1.110
F7	-0.237	1.466	1.110
H8	-1.706	0.628	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5629	1.3461	1.3535	1.3535	2.3841	2.3841	2.2114
C2	1.5629		2.4135	2.3854	2.3854	1.3645	1.3645	1.1038
F3	1.3461	2.4135		2.1943	2.1943	2.8041	2.8041	3.3532
F4	1.3535	2.3854	2.1943		2.1940	3.5532	2.7844	2.6742
F5	1.3535	2.3854	2.1943	2.1940		2.7844	3.5532	2.6742
F6	2.3841	1.3645	2.8041	3.5532	2.7844		2.2208	2.0231
F7	2.3841	1.3645	2.8041	2.7844	3.5532	2.2208		2.0231
H8	2.2114	1.1038	3.3532	2.6742	2.6742	2.0231	2.0231

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.866	C1	C2	F7	108.866
C1	C2	H8	110.867	C2	C1	F3	111.908
C2	C1	F4	109.544	C2	C1	F5	109.544
F3	C1	F4	108.742	F3	C1	F5	108.742
F4	C1	F5	108.285	F6	C2	F7	108.928
F6	C2	H8	109.640	F7	C2	H8	109.640

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B3LYP/CEP-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	0.236
2	C	0.091
3	F	-0.080
4	F	-0.091
5	F	-0.091
6	F	-0.131
7	F	-0.131
8	H	0.196

	x	y	z	Total
	-1.656	-0.069	0.000	1.657
CHELPG
AIM
ESP

	x	y	z
x	3.591	0.006	0.000
y	0.006	3.748	0.000
z	0.000	0.000	3.845

<r²>	138.519
(<r²>)^1/2	11.769

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)