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	hartrees
Energy at 0K	-132.692528
Energy at 298.15K	-132.695618
HF Energy	-132.692528
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3155	10.75
2	A'	1417	1417	3.31
3	A'	1278	1278	107.53
4	A'	1137	1137	185.39
5	A'	1074	1074	129.49
6	A'	820	820	64.39
7	A'	661	661	36.25
8	A'	523	523	22.88
9	A'	464	464	13.95
10	A'	335	335	0.06
11	A'	235	235	6.36
12	A"	1350	1350	2.99
13	A"	1148	1148	342.15
14	A"	1094	1094	81.51
15	A"	535	535	1.22
16	A"	378	378	2.52
17	A"	201	201	4.32
18	A"	51	51	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.604	0.000
C2	-0.627	0.756	0.000
F3	1.494	-0.453	0.000
F4	-0.242	-1.339	1.124
F5	-0.242	-1.339	-1.124
F6	-0.242	1.480	-1.136
F7	-0.242	1.480	1.136
H8	-1.710	0.622	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5515	1.3818	1.3911	1.3911	2.4009	2.4009	2.2031
C2	1.5515		2.4415	2.4082	2.4082	1.4011	1.4011	1.0912
F3	1.3818	2.4415		2.2497	2.2497	2.8361	2.8361	3.3797
F4	1.3911	2.4082	2.2497		2.2478	3.6131	2.8192	2.6953
F5	1.3911	2.4082	2.2497	2.2478		2.8192	3.6131	2.6953
F6	2.4009	1.4011	2.8361	3.6131	2.8192		2.2717	2.0446
F7	2.4009	1.4011	2.8361	2.8192	3.6131	2.2717		2.0446
H8	2.2031	1.0912	3.3797	2.6953	2.6953	2.0446	2.0446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.708	C1	C2	F7	108.708
C1	C2	H8	111.772	C2	C1	F3	112.555
C2	C1	F4	109.732	C2	C1	F5	109.732
F3	C1	F4	108.452	F3	C1	F5	108.452
F4	C1	F5	107.789	F6	C2	F7	108.330
F6	C2	H8	109.625	F7	C2	H8	109.625

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: wB97X-D/CEP-121G

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	0.362
2	C	0.159
3	F	-0.116
4	F	-0.135
5	F	-0.135
6	F	-0.171
7	F	-0.171
8	H	0.208

	x	y	z	Total
	-2.164	-0.027	0.000	2.164
CHELPG
AIM
ESP

	x	y	z
x	3.453	0.175	0.000
y	0.175	3.540	0.000
z	0.000	0.000	3.925

<r²>	143.205
(<r²>)^1/2	11.967

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: wB97X-D/CEP-121G

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)