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	hartrees
Energy at 0K	-575.761129
Energy at 298.15K	-575.764306
HF Energy	-575.761129
Nuclear repulsion energy	354.555548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3009	19.43
2	A'	1385	1362	1.42
3	A'	1252	1230	145.11
4	A'	1132	1113	182.03
5	A'	1090	1071	184.36
6	A'	825	811	52.16
7	A'	689	677	30.52
8	A'	550	540	12.96
9	A'	493	484	5.79
10	A'	344	338	0.05
11	A'	236	232	3.33
12	A"	1335	1312	7.39
13	A"	1140	1121	422.23
14	A"	1079	1060	105.51
15	A"	550	541	0.20
16	A"	393	386	0.64
17	A"	203	200	2.06
18	A"	67	66	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	-0.609	0.000
C2	-0.608	0.761	0.000
F3	1.466	-0.467	0.000
F4	-0.239	-1.316	1.100
F5	-0.239	-1.316	-1.100
F6	-0.239	1.464	-1.113
F7	-0.239	1.464	1.113
H8	-1.697	0.624	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5531	1.3485	1.3571	1.3571	2.3808	2.3808	2.2003
C2	1.5531		2.4096	2.3784	2.3784	1.3673	1.3673	1.0982
F3	1.3485	2.4096		2.1996	2.1996	2.8059	2.8059	3.3461
F4	1.3571	2.3784	2.1996		2.1991	3.5530	2.7801	2.6644
F5	1.3571	2.3784	2.1996	2.1991		2.7801	3.5530	2.6644
F6	2.3808	1.3673	2.8059	3.5530	2.7801		2.2258	2.0177
F7	2.3808	1.3673	2.8059	2.7801	3.5530	2.2258		2.0177
H8	2.2003	1.0982	3.3461	2.6644	2.6644	2.0177	2.0177

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.055	C1	C2	F7	109.055
C1	C2	H8	111.009	C2	C1	F3	112.092
C2	C1	F4	109.440	C2	C1	F5	109.440
F3	C1	F4	108.776	F3	C1	F5	108.776
F4	C1	F5	108.236	F6	C2	F7	108.969
F6	C2	H8	109.361	F7	C2	H8	109.361

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B97D3/6-31+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	0.761
2	C	0.421
3	F	-0.269
4	F	-0.272
5	F	-0.272
6	F	-0.267
7	F	-0.267
8	H	0.165

	x	y	z	Total
	-1.564	-0.065	0.000	1.565
CHELPG
AIM
ESP

	x	y	z
x	4.451	0.033	0.000
y	0.033	4.626	0.000
z	0.000	0.000	4.756

<r²>	171.910
(<r²>)^1/2	13.111

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)