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	hartrees
Energy at 0K	-576.120795
Energy at 298.15K	-576.124208
HF Energy	-576.120795
Nuclear repulsion energy	360.724108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	2990	17.71
2	A'	1451	1389	1.10
3	A'	1323	1266	188.80
4	A'	1217	1164	192.84
5	A'	1165	1115	164.14
6	A'	876	838	44.38
7	A'	735	703	38.24
8	A'	586	561	15.75
9	A'	527	505	8.73
10	A'	361	345	0.06
11	A'	242	231	4.47
12	A"	1395	1334	9.73
13	A"	1241	1188	420.19
14	A"	1172	1121	110.76
15	A"	589	564	0.65
16	A"	417	399	1.10
17	A"	208	199	2.92
18	A"	69	66	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.122	-0.604	0.000
C2	-0.599	0.753	0.000
F3	1.438	-0.457	0.000
F4	-0.233	-1.296	1.080
F5	-0.233	-1.296	-1.080
F6	-0.233	1.441	-1.093
F7	-0.233	1.441	1.093
H8	-1.680	0.611	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5364	1.3241	1.3305	1.3305	2.3453	2.3453	2.1726
C2	1.5364		2.3685	2.3446	2.3446	1.3417	1.3417	1.0902
F3	1.3241	2.3685		2.1591	2.1591	2.7541	2.7541	3.2948
F4	1.3305	2.3446	2.1591		2.1595	3.4939	2.7364	2.6253
F5	1.3305	2.3446	2.1591	2.1595		2.7364	3.4939	2.6253
F6	2.3453	1.3417	2.7541	3.4939	2.7364		2.1853	1.9936
F7	2.3453	1.3417	2.7541	2.7364	3.4939	2.1853		1.9936
H8	2.1726	1.0902	3.2948	2.6253	2.6253	1.9936	1.9936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.961	C1	C2	F7	108.961
C1	C2	H8	110.462	C2	C1	F3	111.572
C2	C1	F4	109.518	C2	C1	F5	109.518
F3	C1	F4	108.844	F3	C1	F5	108.844
F4	C1	F5	108.485	F6	C2	F7	109.050
F6	C2	H8	109.690	F7	C2	H8	109.690

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B1B95/TZVP

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	0.385
2	C	0.212
3	F	-0.127
4	F	-0.139
5	F	-0.139
6	F	-0.162
7	F	-0.162
8	H	0.131

	x	y	z	Total
	-1.613	-0.059	0.000	1.614
CHELPG
AIM
ESP

	x	y	z
x	3.787	0.054	0.000
y	0.054	3.843	0.000
z	0.000	0.000	4.005

<r²>	166.846
(<r²>)^1/2	12.917

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)