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	hartrees
Energy at 0K	-575.515647
Energy at 298.15K	-575.519003
HF Energy	-575.515647
Nuclear repulsion energy	360.276210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	2980	28.57
2	A'	1477	1410	2.27
3	A'	1352	1290	178.69
4	A'	1241	1185	188.83
5	A'	1177	1123	111.84
6	A'	889	848	43.51
7	A'	730	697	32.90
8	A'	578	551	14.77
9	A'	519	495	7.55
10	A'	361	344	0.03
11	A'	238	227	3.55
12	A"	1411	1347	18.67
13	A"	1281	1222	354.39
14	A"	1201	1146	96.93
15	A"	586	559	0.74
16	A"	414	395	1.08
17	A"	201	192	2.20
18	A"	61	58	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	-0.599	0.000
C2	-0.602	0.747	0.000
F3	1.440	-0.440	0.000
F4	-0.233	-1.296	1.085
F5	-0.233	-1.296	-1.085
F6	-0.233	1.433	-1.099
F7	-0.233	1.433	1.099
H8	-1.688	0.603	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5271	1.3306	1.3363	1.3363	2.3368	2.3368	2.1708
C2	1.5271		2.3622	2.3419	2.3419	1.3473	1.3473	1.0952
F3	1.3306	2.3622		2.1695	2.1695	2.7410	2.7410	3.2977
F4	1.3363	2.3419	2.1695		2.1701	3.4948	2.7285	2.6271
F5	1.3363	2.3419	2.1695	2.1701		2.7285	3.4948	2.6271
F6	2.3368	1.3473	2.7410	3.4948	2.7285		2.1975	2.0038
F7	2.3368	1.3473	2.7410	2.7285	3.4948	2.1975		2.0038
H8	2.1708	1.0952	3.2977	2.6271	2.6271	2.0038	2.0038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.617	C1	C2	F7	108.617
C1	C2	H8	110.669	C2	C1	F3	111.324
C2	C1	F4	109.567	C2	C1	F5	109.567
F3	C1	F4	108.876	F3	C1	F5	108.876
F4	C1	F5	108.581	F6	C2	F7	109.278
F6	C2	H8	109.814	F7	C2	H8	109.814

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: HSEh1PBE/6-31G**

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	0.759
2	C	0.405
3	F	-0.249
4	F	-0.256
5	F	-0.256
6	F	-0.269
7	F	-0.269
8	H	0.135

	x	y	z	Total
	-1.364	-0.069	0.000	1.366
CHELPG
AIM
ESP

	x	y	z
x	3.492	0.019	0.000
y	0.019	3.455	0.000
z	0.000	0.000	3.570

<r²>	165.836
(<r²>)^1/2	12.878

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)