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	hartrees
Energy at 0K	-575.464485
Energy at 298.15K	-575.467829
HF Energy	-575.464485
Nuclear repulsion energy	360.392006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	2982	29.58
2	A'	1484	1410	1.36
3	A'	1358	1291	178.96
4	A'	1247	1185	190.94
5	A'	1181	1122	111.60
6	A'	892	848	43.33
7	A'	732	696	32.96
8	A'	579	550	14.87
9	A'	520	494	7.56
10	A'	361	343	0.03
11	A'	237	225	3.52
12	A"	1421	1351	21.74
13	A"	1286	1223	354.12
14	A"	1206	1146	95.65
15	A"	587	558	0.77
16	A"	415	394	1.09
17	A"	200	190	2.19
18	A"	61	58	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	-0.600	0.000
C2	-0.602	0.747	0.000
F3	1.440	-0.441	0.000
F4	-0.233	-1.295	1.085
F5	-0.233	-1.295	-1.085
F6	-0.233	1.433	-1.098
F7	-0.233	1.433	1.098
H8	-1.687	0.606	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5277	1.3298	1.3355	1.3355	2.3370	2.3370	2.1719
C2	1.5277		2.3620	2.3418	2.3418	1.3463	1.3463	1.0948
F3	1.3298	2.3620		2.1683	2.1683	2.7413	2.7413	3.2976
F4	1.3355	2.3418	2.1683		2.1690	3.4939	2.7281	2.6281
F5	1.3355	2.3418	2.1683	2.1690		2.7281	3.4939	2.6281
F6	2.3370	1.3463	2.7413	3.4939	2.7281		2.1966	2.0015
F7	2.3370	1.3463	2.7413	2.7281	3.4939	2.1966		2.0015
H8	2.1719	1.0948	3.2976	2.6281	2.6281	2.0015	2.0015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.643	C1	C2	F7	108.643
C1	C2	H8	110.748	C2	C1	F3	111.310
C2	C1	F4	109.563	C2	C1	F5	109.563
F3	C1	F4	108.882	F3	C1	F5	108.882
F4	C1	F5	108.591	F6	C2	F7	109.331
F6	C2	H8	109.723	F7	C2	H8	109.723

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: PBE1PBE/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	0.768
2	C	0.353
3	F	-0.250
4	F	-0.257
5	F	-0.257
6	F	-0.266
7	F	-0.266
8	H	0.176

	x	y	z	Total
	-1.357	-0.070	0.000	1.358
CHELPG
AIM
ESP

	x	y	z
x	3.473	0.019	0.000
y	0.019	3.438	0.000
z	0.000	0.000	3.555

<r²>	165.774
(<r²>)^1/2	12.875

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)