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	hartrees
Energy at 0K	-567.359537
Energy at 298.15K	-567.362041
HF Energy	-567.359537
Nuclear repulsion energy	342.941376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	2831	17.80
2	A'	1437	1268	47.56
3	A'	1310	1156	77.55
4	A'	1196	1055	14.37
5	A'	1172	1034	91.90
6	A'	828	730	4.97
7	A'	671	592	21.69
8	A'	533	471	13.11
9	A'	461	407	5.88
10	A'	310	274	0.08
11	A'	196	173	1.06
12	A"	1459	1287	13.14
13	A"	1334	1177	126.45
14	A"	1249	1102	37.44
15	A"	527	465	1.33
16	A"	362	319	1.02
17	A"	157	138	0.69
18	A"	21	18	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.128	-0.652	0.000
C2	-0.618	0.818	0.000
F3	1.511	-0.503	0.000
F4	-0.248	-1.371	1.132
F5	-0.248	-1.371	-1.132
F6	-0.248	1.532	-1.137
F7	-0.248	1.532	1.137
H8	-1.733	0.635	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.6485	1.3911	1.3925	1.3925	2.4909	2.4909	2.2624
C2	1.6485		2.5050	2.4919	2.4919	1.3925	1.3925	1.1298
F3	1.3911	2.5050		2.2643	2.2643	2.9196	2.9196	3.4372
F4	1.3925	2.4919	2.2643		2.2645	3.6844	2.9030	2.7405
F5	1.3925	2.4919	2.2643	2.2645		2.9030	3.6844	2.7405
F6	2.4909	1.3925	2.9196	3.6844	2.9030		2.2731	2.0744
F7	2.4909	1.3925	2.9196	2.9030	3.6844	2.2731		2.0744
H8	2.2624	1.1298	3.4372	2.7405	2.7405	2.0744	2.0744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.703	C1	C2	F7	109.703
C1	C2	H8	107.564	C2	C1	F3	110.717
C2	C1	F4	109.771	C2	C1	F5	109.771
F3	C1	F4	108.869	F3	C1	F5	108.869
F4	C1	F5	108.805	F6	C2	F7	109.407
F6	C2	H8	110.221	F7	C2	H8	110.221

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: PBE1PBE/STO-3G

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	0.274
2	C	0.112
3	F	-0.093
4	F	-0.096
5	F	-0.096
6	F	-0.091
7	F	-0.091
8	H	0.080

	x	y	z	Total
	-0.817	-0.025	0.000	0.817
CHELPG
AIM
ESP

	x	y	z
x	2.064	0.038	0.000
y	0.038	2.272	0.000
z	0.000	0.000	2.373

<r²>	179.742
(<r²>)^1/2	13.407

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)