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	hartrees
Energy at 0K	-572.873570
Energy at 298.15K	-572.876695
HF Energy	-572.873570
Nuclear repulsion energy	353.283554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3032	29.09
2	A'	1452	1403	10.78
3	A'	1308	1264	124.44
4	A'	1206	1165	173.39
5	A'	1109	1071	61.78
6	A'	847	818	45.78
7	A'	674	650	28.21
8	A'	526	508	20.41
9	A'	478	462	11.28
10	A'	337	325	0.05
11	A'	220	212	5.23
12	A"	1410	1361	18.82
13	A"	1251	1208	276.00
14	A"	1149	1110	40.70
15	A"	551	532	1.39
16	A"	382	368	1.91
17	A"	186	179	3.55
18	A"	73	70	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-0.594	0.000
C2	-0.615	0.734	0.000
F3	1.479	-0.428	0.000
F4	-0.241	-1.309	1.115
F5	-0.241	-1.309	-1.115
F6	-0.241	1.445	-1.134
F7	-0.241	1.445	1.134
H8	-1.689	0.558	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5188	1.3664	1.3736	1.3736	2.3612	2.3612	2.1470
C2	1.5188		2.3947	2.3570	2.3570	1.3897	1.3897	1.0885
F3	1.3664	2.3947		2.2310	2.2310	2.7846	2.7846	3.3180
F4	1.3736	2.3570	2.2310		2.2305	3.5555	2.7537	2.6127
F5	1.3736	2.3570	2.2310	2.2305		2.7537	3.5555	2.6127
F6	2.3612	1.3897	2.7846	3.5555	2.7537		2.2680	2.0417
F7	2.3612	1.3897	2.7846	2.7537	3.5555	2.2680		2.0417
H8	2.1470	1.0885	3.3180	2.6127	2.6127	2.0417	2.0417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.470	C1	C2	F7	108.470
C1	C2	H8	109.763	C2	C1	F3	112.082
C2	C1	F4	109.049	C2	C1	F5	109.049
F3	C1	F4	109.017	F3	C1	F5	109.017
F4	C1	F5	108.563	F6	C2	F7	109.378
F6	C2	H8	110.357	F7	C2	H8	110.357

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: TPSSh/3-21G*

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	0.766
2	C	0.307
3	F	-0.257
4	F	-0.265
5	F	-0.265
6	F	-0.266
7	F	-0.266
8	H	0.245

	x	y	z	Total
	-1.540	-0.109	0.000	1.543
CHELPG
AIM
ESP

	x	y	z
x	2.906	0.122	0.000
y	0.122	2.767	0.000
z	0.000	0.000	3.145

<r²>	171.112
(<r²>)^1/2	13.081

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)