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	hartrees
Energy at 0K	-575.993490
Energy at 298.15K	-575.996575
HF Energy	-575.993490
Nuclear repulsion energy	352.326995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3037	3021	14.77
2	A'	1361	1353	2.19
3	A'	1225	1219	127.84
4	A'	1101	1096	174.29
5	A'	1065	1059	185.49
6	A'	810	806	53.22
7	A'	673	670	30.12
8	A'	537	534	12.99
9	A'	482	479	5.69
10	A'	337	335	0.04
11	A'	232	231	3.40
12	A"	1316	1309	5.71
13	A"	1105	1099	404.83
14	A"	1043	1038	107.04
15	A"	538	535	0.17
16	A"	385	383	0.64
17	A"	200	199	2.13
18	A"	64	64	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.124	-0.610	0.000
C2	-0.613	0.761	0.000
F3	1.475	-0.464	0.000
F4	-0.240	-1.325	1.107
F5	-0.240	-1.325	-1.107
F6	-0.240	1.472	-1.121
F7	-0.240	1.472	1.121
H8	-1.707	0.629	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5568	1.3585	1.3675	1.3675	2.3917	2.3917	2.2104
C2	1.5568		2.4215	2.3914	2.3914	1.3785	1.3785	1.1011
F3	1.3585	2.4215		2.2150	2.2150	2.8185	2.8185	3.3641
F4	1.3675	2.3914	2.2150		2.2145	3.5756	2.7967	2.6826
F5	1.3675	2.3914	2.2150	2.2145		2.7967	3.5756	2.6826
F6	2.3917	1.3785	2.8185	3.5756	2.7967		2.2413	2.0292
F7	2.3917	1.3785	2.8185	2.7967	3.5756	2.2413		2.0292
H8	2.2104	1.1011	3.3641	2.6826	2.6826	2.0292	2.0292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.986	C1	C2	F7	108.986
C1	C2	H8	111.383	C2	C1	F3	112.144
C2	C1	F4	109.551	C2	C1	F5	109.551
F3	C1	F4	108.687	F3	C1	F5	108.687
F4	C1	F5	108.131	F6	C2	F7	108.776
F6	C2	H8	109.333	F7	C2	H8	109.333

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: BLYP/6-31+G**

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	0.419
3	F	-0.264
4	F	-0.268
5	F	-0.268
6	F	-0.265
7	F	-0.265
8	H	0.155

	x	y	z	Total
	-1.604	-0.062	0.000	1.605
CHELPG
AIM
ESP

	x	y	z
x	4.585	0.041	0.000
y	0.041	4.783	0.000
z	0.000	0.000	4.929

<r²>	174.048
(<r²>)^1/2	13.193

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)