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	hartrees
Energy at 0K	-575.816037
Energy at 298.15K	-575.819214
HF Energy	-575.816037
Nuclear repulsion energy	354.363599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3049	3049	19.49
2	A'	1370	1370	0.67
3	A'	1240	1240	128.70
4	A'	1113	1113	168.66
5	A'	1077	1077	176.82
6	A'	818	818	51.06
7	A'	683	683	27.73
8	A'	546	546	11.65
9	A'	489	489	4.78
10	A'	343	343	0.04
11	A'	235	235	3.00
12	A"	1311	1311	3.45
13	A"	1120	1120	407.62
14	A"	1060	1060	91.54
15	A"	547	547	0.11
16	A"	391	391	0.49
17	A"	202	202	1.74
18	A"	69	69	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.124	-0.608	0.000
C2	-0.608	0.759	0.000
F3	1.466	-0.463	0.000
F4	-0.239	-1.317	1.101
F5	-0.239	-1.317	-1.101
F6	-0.239	1.464	-1.114
F7	-0.239	1.464	1.114
H8	-1.703	0.622	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5512	1.3500	1.3584	1.3584	2.3804	2.3804	2.2022
C2	1.5512		2.4080	2.3788	2.3788	1.3689	1.3689	1.1027
F3	1.3500	2.4080		2.2015	2.2015	2.8039	2.8039	3.3495
F4	1.3584	2.3788	2.2015		2.2011	3.5550	2.7812	2.6673
F5	1.3584	2.3788	2.2015	2.2011		2.7812	3.5550	2.6673
F6	2.3804	1.3689	2.8039	3.5550	2.7812		2.2273	2.0230
F7	2.3804	1.3689	2.8039	2.7812	3.5550	2.2273		2.0230
H8	2.2022	1.1027	3.3495	2.6673	2.6673	2.0230	2.0230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.052	C1	C2	F7	109.052
C1	C2	H8	111.029	C2	C1	F3	112.016
C2	C1	F4	109.507	C2	C1	F5	109.507
F3	C1	F4	108.749	F3	C1	F5	108.749
F4	C1	F5	108.230	F6	C2	F7	108.885
F6	C2	H8	109.395	F7	C2	H8	109.395

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B97D3/aug-cc-pVDZ

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	1.309
2	C	1.096
3	F	-0.423
4	F	-0.426
5	F	-0.426
6	F	-0.410
7	F	-0.410
8	H	-0.310

	x	y	z	Total
	-1.494	-0.061	0.000	1.495
CHELPG
AIM
ESP

	x	y	z
x	4.765	0.007	0.000
y	0.007	5.012	0.000
z	0.000	0.000	5.069

<r²>	171.932
(<r²>)^1/2	13.112

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)