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	hartrees
Energy at 0K	-130.904088
Energy at 298.15K	-130.907763
HF Energy	-130.904088
Nuclear repulsion energy	204.346756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3377	3033	39.00
2	A'	1627	1461	2.66
3	A'	1463	1313	246.37
4	A'	1345	1208	200.88
5	A'	1257	1129	189.16
6	A'	949	852	54.71
7	A'	788	707	48.64
8	A'	627	563	20.13
9	A'	565	507	13.38
10	A'	391	351	0.15
11	A'	263	236	5.69
12	A"	1518	1363	27.21
13	A"	1389	1247	443.16
14	A"	1299	1166	153.52
15	A"	634	569	1.86
16	A"	450	405	1.63
17	A"	227	204	3.63
18	A"	81	73	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.122	-0.606	0.000
C2	-0.601	0.757	0.000
F3	1.431	-0.464	0.000
F4	-0.231	-1.295	1.072
F5	-0.231	-1.295	-1.072
F6	-0.231	1.442	-1.085
F7	-0.231	1.442	1.085
H8	-1.678	0.623	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5430	1.3165	1.3225	1.3225	2.3445	2.3445	2.1795
C2	1.5430		2.3703	2.3448	2.3448	1.3356	1.3356	1.0855
F3	1.3165	2.3703		2.1451	2.1451	2.7517	2.7517	3.2933
F4	1.3225	2.3448	2.1451		2.1444	3.4851	2.7370	2.6310
F5	1.3225	2.3448	2.1451	2.1444		2.7370	3.4851	2.6310
F6	2.3445	1.3356	2.7517	3.4851	2.7370		2.1708	1.9856
F7	2.3445	1.3356	2.7517	2.7370	3.4851	2.1708		1.9856
H8	2.1795	1.0855	3.2933	2.6310	2.6310	1.9856	1.9856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.859	C1	C2	F7	108.859
C1	C2	H8	110.827	C2	C1	F3	111.737
C2	C1	F4	109.589	C2	C1	F5	109.589
F3	C1	F4	108.757	F3	C1	F5	108.757
F4	C1	F5	108.342	F6	C2	F7	108.716
F6	C2	H8	109.769	F7	C2	H8	109.769

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: HF/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	0.511
2	C	0.294
3	F	-0.172
4	F	-0.182
5	F	-0.182
6	F	-0.220
7	F	-0.220
8	H	0.172

	x	y	z	Total
	-1.789	-0.094	0.000	1.792
CHELPG
AIM
ESP

	x	y	z
x	3.194	0.029	0.000
y	0.029	3.223	0.000
z	0.000	0.000	3.341

<r²>	134.338
(<r²>)^1/2	11.590

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)