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	hartrees
Energy at 0K	-575.973029
Energy at 298.15K	-575.976196
HF Energy	-575.973029
Nuclear repulsion energy	355.919055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2975	2958	32.69
2	A'	1377	1369	1.35
3	A'	1247	1241	125.82
4	A'	1140	1133	168.96
5	A'	1100	1094	110.63
6	A'	830	826	39.06
7	A'	692	688	26.59
8	A'	553	550	11.27
9	A'	498	496	4.75
10	A'	344	342	0.02
11	A'	230	229	2.74
12	A"	1346	1339	9.05
13	A"	1157	1150	324.96
14	A"	1092	1086	73.03
15	A"	556	553	0.23
16	A"	394	392	0.60
17	A"	196	195	1.77
18	A"	59	58	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.609	0.000
C2	-0.610	0.759	0.000
F3	1.456	-0.446	0.000
F4	-0.235	-1.314	1.098
F5	-0.235	-1.314	-1.098
F6	-0.235	1.452	-1.110
F7	-0.235	1.452	1.110
H8	-1.706	0.618	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5517	1.3457	1.3520	1.3520	2.3683	2.3683	2.2002
C2	1.5517		2.3924	2.3755	2.3755	1.3615	1.3615	1.1044
F3	1.3457	2.3924		2.1955	2.1955	2.7741	2.7741	3.3360
F4	1.3520	2.3755	2.1955		2.1955	3.5391	2.7657	2.6641
F5	1.3520	2.3755	2.1955	2.1955		2.7657	3.5391	2.6641
F6	2.3683	1.3615	2.7741	3.5391	2.7657		2.2209	2.0227
F7	2.3683	1.3615	2.7741	2.7657	3.5391	2.2209		2.0227
H8	2.2002	1.1044	3.3360	2.6641	2.6641	2.0227	2.0227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.598	C1	C2	F7	108.598
C1	C2	H8	110.742	C2	C1	F3	111.121
C2	C1	F4	109.600	C2	C1	F5	109.600
F3	C1	F4	108.948	F3	C1	F5	108.948
F4	C1	F5	108.578	F6	C2	F7	109.296
F6	C2	H8	109.787	F7	C2	H8	109.787

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: BLYP/6-31G(2df,p)

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	0.117
2	C	-0.029
3	F	-0.025
4	F	-0.030
5	F	-0.030
6	F	-0.051
7	F	-0.051
8	H	0.099

	x	y	z	Total
	-1.231	-0.046	0.000	1.232
CHELPG
AIM
ESP

	x	y	z
x	4.124	-0.028	0.000
y	-0.028	4.223	0.000
z	0.000	0.000	4.234

<r²>	169.537
(<r²>)^1/2	13.021

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)