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	hartrees
Energy at 0K	-575.558482
Energy at 298.15K	-575.561829
HF Energy	-575.198635
Nuclear repulsion energy	359.051993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3004	27.05
2	A'	1490	1415	0.70
3	A'	1354	1285	155.28
4	A'	1236	1173	199.32
5	A'	1163	1104	114.41
6	A'	887	842	50.70
7	A'	725	688	31.58
8	A'	573	544	15.03
9	A'	516	489	7.77
10	A'	361	342	0.03
11	A'	242	230	3.80
12	A"	1431	1358	17.66
13	A"	1265	1201	340.77
14	A"	1184	1124	103.15
15	A"	583	554	0.76
16	A"	414	393	1.15
17	A"	206	196	2.41
18	A"	66	63	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.118	-0.598	0.000
C2	-0.606	0.745	0.000
F3	1.445	-0.435	0.000
F4	-0.233	-1.300	1.090
F5	-0.233	-1.300	-1.090
F6	-0.233	1.435	-1.105
F7	-0.233	1.435	1.105
H8	-1.689	0.607	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5259	1.3367	1.3430	1.3430	2.3402	2.3402	2.1724
C2	1.5259		2.3659	2.3467	2.3467	1.3551	1.3551	1.0914
F3	1.3367	2.3659		2.1797	2.1797	2.7439	2.7439	3.3024
F4	1.3430	2.3467	2.1797		2.1804	3.5063	2.7342	2.6354
F5	1.3430	2.3467	2.1797	2.1804		2.7342	3.5063	2.6354
F6	2.3402	1.3551	2.7439	3.5063	2.7342		2.2098	2.0064
F7	2.3402	1.3551	2.7439	2.7342	3.5063	2.2098		2.0064
H8	2.1724	1.0914	3.3024	2.6354	2.6354	2.0064	2.0064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.497	C1	C2	F7	108.497
C1	C2	H8	111.113	C2	C1	F3	111.309
C2	C1	F4	109.606	C2	C1	F5	109.606
F3	C1	F4	108.865	F3	C1	F5	108.865
F4	C1	F5	108.537	F6	C2	F7	109.251
F6	C2	H8	109.723	F7	C2	H8	109.723

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B2PLYP/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	0.797
2	C	0.395
3	F	-0.260
4	F	-0.268
5	F	-0.268
6	F	-0.280
7	F	-0.280
8	H	0.165

	x	y	z	Total
	-1.418	-0.076	0.000	1.420
CHELPG
AIM
ESP

	x	y	z
x	3.460	0.037	0.000
y	0.037	3.424	0.000
z	0.000	0.000	3.585

<r²>	166.847
(<r²>)^1/2	12.917

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)