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	hartrees
Energy at 0K	-573.460358
Energy at 298.15K	-573.463793
HF Energy	-573.460358
Nuclear repulsion energy	354.753289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3415	3074	8.46
2	A'	1554	1399	3.45
3	A'	1415	1273	132.22
4	A'	1259	1133	212.45
5	A'	1162	1046	148.61
6	A'	897	807	84.11
7	A'	724	652	45.40
8	A'	573	516	30.79
9	A'	513	461	22.71
10	A'	368	331	0.22
11	A'	255	229	8.54
12	A"	1476	1328	6.61
13	A"	1277	1149	385.63
14	A"	1211	1090	93.12
15	A"	588	530	3.09
16	A"	419	377	4.20
17	A"	219	197	6.15
18	A"	76	68	2.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.595	0.000
C2	-0.614	0.745	0.000
F3	1.468	-0.452	0.000
F4	-0.238	-1.314	1.101
F5	-0.238	-1.314	-1.101
F6	-0.238	1.457	-1.116
F7	-0.238	1.457	1.116
H8	-1.680	0.609	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5284	1.3554	1.3631	1.3631	2.3632	2.3632	2.1655
C2	1.5284		2.4019	2.3657	2.3657	1.3761	1.3761	1.0741
F3	1.3554	2.4019		2.2057	2.2057	2.7927	2.7927	3.3217
F4	1.3631	2.3657	2.2057		2.2030	3.5491	2.7713	2.6442
F5	1.3631	2.3657	2.2057	2.2030		2.7713	3.5491	2.6442
F6	2.3632	1.3761	2.7927	3.5491	2.7713		2.2317	2.0110
F7	2.3632	1.3761	2.7927	2.7713	3.5491	2.2317		2.0110
H8	2.1655	1.0741	3.3217	2.6442	2.6442	2.0110	2.0110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.791	C1	C2	F7	108.791
C1	C2	H8	111.426	C2	C1	F3	112.657
C2	C1	F4	109.664	C2	C1	F5	109.664
F3	C1	F4	108.457	F3	C1	F5	108.457
F4	C1	F5	107.812	F6	C2	F7	108.365
F6	C2	H8	109.703	F7	C2	H8	109.703

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: HF/LANL2DZ

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	0.806
2	C	0.380
3	F	-0.266
4	F	-0.282
5	F	-0.282
6	F	-0.302
7	F	-0.302
8	H	0.246

	x	y	z	Total
	-2.439	-0.059	0.000	2.439
CHELPG
AIM
ESP

	x	y	z
x	2.829	0.160	0.000
y	0.160	2.835	0.000
z	0.000	0.000	3.261

<r²>	172.656
(<r²>)^1/2	13.140

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)