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	hartrees
Energy at 0K	-575.501334
Energy at 298.15K	-575.504697
HF Energy	-575.501334
Nuclear repulsion energy	360.188572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	2994	25.89
2	A'	1462	1405	6.29
3	A'	1336	1284	199.46
4	A'	1224	1177	205.94
5	A'	1164	1120	124.63
6	A'	879	845	44.06
7	A'	728	700	35.06
8	A'	582	560	14.54
9	A'	523	503	8.23
10	A'	361	347	0.04
11	A'	236	227	3.97
12	A"	1372	1319	20.66
13	A"	1264	1215	403.84
14	A"	1185	1139	96.07
15	A"	586	563	0.77
16	A"	414	398	1.04
17	A"	200	193	2.62
18	A"	58	56	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	-0.600	0.000
C2	-0.601	0.748	0.000
F3	1.440	-0.448	0.000
F4	-0.233	-1.297	1.083
F5	-0.233	-1.297	-1.083
F6	-0.233	1.438	-1.096
F7	-0.233	1.438	1.096
H8	-1.693	0.602	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5278	1.3297	1.3356	1.3356	2.3403	2.3403	2.1741
C2	1.5278		2.3657	2.3431	2.3431	1.3463	1.3463	1.1018
F3	1.3297	2.3657		2.1664	2.1664	2.7494	2.7494	3.3044
F4	1.3356	2.3431	2.1664		2.1668	3.4970	2.7348	2.6288
F5	1.3356	2.3431	2.1664	2.1668		2.7348	3.4970	2.6288
F6	2.3403	1.3463	2.7494	3.4970	2.7348		2.1922	2.0078
F7	2.3403	1.3463	2.7494	2.7348	3.4970	2.1922		2.0078
H8	2.1741	1.1018	3.3044	2.6288	2.6288	2.0078	2.0078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.867	C1	C2	F7	108.867
C1	C2	H8	110.494	C2	C1	F3	111.576
C2	C1	F4	109.651	C2	C1	F5	109.651
F3	C1	F4	108.740	F3	C1	F5	108.740
F4	C1	F5	108.419	F6	C2	F7	109.004
F6	C2	H8	109.789	F7	C2	H8	109.789

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: PBE1PBE/cc-pVDZ

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	0.444
2	C	0.351
3	F	-0.152
4	F	-0.162
5	F	-0.162
6	F	-0.186
7	F	-0.186
8	H	0.052

	x	y	z	Total
	-1.415	-0.061	0.000	1.417
CHELPG
AIM
ESP

	x	y	z
x	3.317	0.047	0.000
y	0.047	3.250	0.000
z	0.000	0.000	3.419

<r²>	166.374
(<r²>)^1/2	12.899

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)