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	hartrees
Energy at 0K	-575.937370
Energy at 298.15K	-575.940483
HF Energy	-575.937370
Nuclear repulsion energy	354.037627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3013	2989	36.02
2	A'	1395	1384	1.45
3	A'	1261	1250	135.05
4	A'	1148	1139	179.98
5	A'	1095	1086	122.59
6	A'	831	824	47.25
7	A'	685	680	26.11
8	A'	544	539	12.16
9	A'	488	484	5.10
10	A'	341	338	0.02
11	A'	231	229	2.96
12	A"	1365	1354	14.47
13	A"	1166	1156	326.17
14	A"	1096	1087	97.91
15	A"	549	545	0.27
16	A"	390	387	0.70
17	A"	196	195	1.97
18	A"	58	57	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.122	-0.607	0.000
C2	-0.610	0.757	0.000
F3	1.468	-0.450	0.000
F4	-0.238	-1.317	1.105
F5	-0.238	-1.317	-1.105
F6	-0.238	1.458	-1.119
F7	-0.238	1.458	1.119
H8	-1.704	0.615	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5475	1.3550	1.3620	1.3620	2.3759	2.3759	2.1965
C2	1.5475		2.4026	2.3790	2.3790	1.3721	1.3721	1.1031
F3	1.3550	2.4026		2.2096	2.2096	2.7931	2.7931	3.3453
F4	1.3620	2.3790	2.2096		2.2102	3.5563	2.7749	2.6647
F5	1.3620	2.3790	2.2096	2.2102		2.7749	3.5563	2.6647
F6	2.3759	1.3721	2.7931	3.5563	2.7749		2.2384	2.0279
F7	2.3759	1.3721	2.7931	2.7749	3.5563	2.2384		2.0279
H8	2.1965	1.1031	3.3453	2.6647	2.6647	2.0279	2.0279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.792	C1	C2	F7	108.792
C1	C2	H8	110.819	C2	C1	F3	111.571
C2	C1	F4	109.542	C2	C1	F5	109.542
F3	C1	F4	108.831	F3	C1	F5	108.831
F4	C1	F5	108.464	F6	C2	F7	109.310
F6	C2	H8	109.551	F7	C2	H8	109.551

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: BLYP/6-31G*

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	0.679
2	C	0.337
3	F	-0.220
4	F	-0.228
5	F	-0.228
6	F	-0.238
7	F	-0.238
8	H	0.134

	x	y	z	Total
	-1.255	-0.061	0.000	1.256
CHELPG
AIM
ESP

	x	y	z
x	3.679	0.016	0.000
y	0.016	3.686	0.000
z	0.000	0.000	3.809

<r²>	170.936
(<r²>)^1/2	13.074

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)