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	hartrees
Energy at 0K	-575.494507
Energy at 298.15K	-575.497657
HF Energy	-575.494507
Nuclear repulsion energy	355.527530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2993	2975	31.65
2	A'	1374	1366	1.69
3	A'	1259	1252	165.31
4	A'	1148	1141	199.21
5	A'	1101	1094	120.52
6	A'	830	825	43.65
7	A'	690	686	28.94
8	A'	552	549	11.95
9	A'	496	493	5.71
10	A'	344	342	0.02
11	A'	226	225	3.29
12	A"	1309	1301	15.09
13	A"	1174	1167	384.84
14	A"	1104	1097	83.71
15	A"	553	550	0.30
16	A"	392	390	0.68
17	A"	192	191	2.23
18	A"	52	52	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.605	0.000
C2	-0.606	0.755	0.000
F3	1.461	-0.455	0.000
F4	-0.237	-1.313	1.098
F5	-0.237	-1.313	-1.098
F6	-0.237	1.456	-1.111
F7	-0.237	1.456	1.111
H8	-1.709	0.608	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5423	1.3484	1.3549	1.3549	2.3685	2.3685	2.1948
C2	1.5423		2.3955	2.3706	2.3706	1.3644	1.3644	1.1123
F3	1.3484	2.3955		2.1967	2.1967	2.7875	2.7875	3.3430
F4	1.3549	2.3706	2.1967		2.1969	3.5423	2.7689	2.6569
F5	1.3549	2.3706	2.1967	2.1969		2.7689	3.5423	2.6569
F6	2.3685	1.3644	2.7875	3.5423	2.7689		2.2217	2.0298
F7	2.3685	1.3644	2.7875	2.7689	3.5423	2.2217		2.0298
H8	2.1948	1.1123	3.3430	2.6569	2.6569	2.0298	2.0298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.991	C1	C2	F7	108.991
C1	C2	H8	110.493	C2	C1	F3	111.757
C2	C1	F4	109.642	C2	C1	F5	109.642
F3	C1	F4	108.700	F3	C1	F5	108.700
F4	C1	F5	108.327	F6	C2	F7	109.012
F6	C2	H8	109.664	F7	C2	H8	109.664

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: PBEPBE/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	0.353
2	C	0.300
3	F	-0.121
4	F	-0.131
5	F	-0.131
6	F	-0.154
7	F	-0.154
8	H	0.038

	x	y	z	Total
	-1.280	-0.049	0.000	1.281
CHELPG
AIM
ESP

	x	y	z
x	3.544	0.035	0.000
y	0.035	3.501	0.000
z	0.000	0.000	3.658

<r²>	170.064
(<r²>)^1/2	13.041

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)