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	hartrees
Energy at 0K	-567.397519
Energy at 298.15K	-567.400006
HF Energy	-567.397519
Nuclear repulsion energy	342.706027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	2829	18.31
2	A'	1434	1267	47.43
3	A'	1306	1153	77.87
4	A'	1192	1053	13.48
5	A'	1168	1031	92.95
6	A'	825	729	4.99
7	A'	669	591	21.70
8	A'	532	470	13.11
9	A'	460	406	5.85
10	A'	309	273	0.08
11	A'	195	172	1.06
12	A"	1455	1285	13.20
13	A"	1330	1174	125.72
14	A"	1245	1099	38.09
15	A"	526	464	1.32
16	A"	360	318	1.02
17	A"	156	138	0.68
18	A"	18	16	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.128	-0.653	0.000
C2	-0.619	0.818	0.000
F3	1.512	-0.503	0.000
F4	-0.248	-1.372	1.133
F5	-0.248	-1.372	-1.133
F6	-0.248	1.533	-1.137
F7	-0.248	1.533	1.137
H8	-1.734	0.635	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.6496	1.3920	1.3935	1.3935	2.4927	2.4927	2.2637
C2	1.6496		2.5068	2.4937	2.4937	1.3934	1.3934	1.1301
F3	1.3920	2.5068		2.2658	2.2658	2.9217	2.9217	3.4392
F4	1.3935	2.4937	2.2658		2.2661	3.6870	2.9052	2.7424
F5	1.3935	2.4937	2.2658	2.2661		2.9052	3.6870	2.7424
F6	2.4927	1.3934	2.9217	3.6870	2.9052		2.2745	2.0754
F7	2.4927	1.3934	2.9217	2.9052	3.6870	2.2745		2.0754
H8	2.2637	1.1301	3.4392	2.7424	2.7424	2.0754	2.0754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.709	C1	C2	F7	109.709
C1	C2	H8	107.570	C2	C1	F3	110.719
C2	C1	F4	109.778	C2	C1	F5	109.778
F3	C1	F4	108.863	F3	C1	F5	108.863
F4	C1	F5	108.801	F6	C2	F7	109.403
F6	C2	H8	110.214	F7	C2	H8	110.214

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: HSEh1PBE/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	0.114
3	F	-0.093
4	F	-0.096
5	F	-0.096
6	F	-0.091
7	F	-0.091
8	H	0.079

	x	y	z	Total
	-0.816	-0.024	0.000	0.816
CHELPG
AIM
ESP

	x	y	z
x	2.072	0.037	0.000
y	0.037	2.284	0.000
z	0.000	0.000	2.382

<r²>	179.970
(<r²>)^1/2	13.415

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)