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	hartrees
Energy at 0K	-572.798361
Energy at 298.15K	-572.801406
HF Energy	-572.798361
Nuclear repulsion energy	350.195887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3025	3005	39.28
2	A'	1408	1399	10.21
3	A'	1244	1236	111.90
4	A'	1151	1144	168.31
5	A'	1066	1059	54.23
6	A'	817	811	42.91
7	A'	655	650	22.35
8	A'	516	512	16.55
9	A'	469	466	8.51
10	A'	331	329	0.03
11	A'	220	219	4.33
12	A"	1373	1364	17.52
13	A"	1188	1181	265.15
14	A"	1091	1084	37.02
15	A"	536	533	0.90
16	A"	372	369	1.36
17	A"	191	189	3.14
18	A"	76	76	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	-0.601	0.000
C2	-0.616	0.740	0.000
F3	1.493	-0.430	0.000
F4	-0.244	-1.319	1.127
F5	-0.244	-1.319	-1.127
F6	-0.244	1.457	-1.144
F7	-0.244	1.457	1.144
H8	-1.699	0.555	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5324	1.3790	1.3860	1.3860	2.3836	2.3836	2.1596
C2	1.5324		2.4122	2.3770	2.3770	1.4005	1.4005	1.0987
F3	1.3790	2.4122		2.2534	2.2534	2.8087	2.8087	3.3409
F4	1.3860	2.3770	2.2534		2.2530	3.5868	2.7766	2.6270
F5	1.3860	2.3770	2.2534	2.2530		2.7766	3.5868	2.6270
F6	2.3836	1.4005	2.8087	3.5868	2.7766		2.2884	2.0590
F7	2.3836	1.4005	2.8087	2.7766	3.5868	2.2884		2.0590
H8	2.1596	1.0987	3.3409	2.6270	2.6270	2.0590	2.0590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.640	C1	C2	F7	108.640
C1	C2	H8	109.217	C2	C1	F3	111.787
C2	C1	F4	108.969	C2	C1	F5	108.969
F3	C1	F4	109.166	F3	C1	F5	109.166
F4	C1	F5	108.734	F6	C2	F7	109.572
F6	C2	H8	110.365	F7	C2	H8	110.365

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: BLYP/3-21G*

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	0.680
2	C	0.275
3	F	-0.226
4	F	-0.233
5	F	-0.233
6	F	-0.235
7	F	-0.235
8	H	0.206

	x	y	z	Total
	-1.343	-0.119	0.000	1.348
CHELPG
AIM
ESP

	x	y	z
x	3.036	0.128	0.000
y	0.128	2.905	0.000
z	0.000	0.000	3.286

<r²>	173.555
(<r²>)^1/2	13.174

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)