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	hartrees
Energy at 0K	-576.048873
Energy at 298.15K	-576.052261
HF Energy	-576.048873
Nuclear repulsion energy	360.522813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3000	27.31
2	A'	1470	1403	0.94
3	A'	1334	1273	183.59
4	A'	1220	1164	210.42
5	A'	1165	1111	153.21
6	A'	881	841	48.91
7	A'	733	699	36.51
8	A'	585	558	14.98
9	A'	525	501	8.32
10	A'	363	347	0.05
11	A'	241	230	4.24
12	A"	1410	1346	14.52
13	A"	1245	1188	413.07
14	A"	1174	1121	107.59
15	A"	588	561	0.69
16	A"	418	399	1.07
17	A"	207	197	2.80
18	A"	64	61	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.601	0.000
C2	-0.599	0.749	0.000
F3	1.439	-0.452	0.000
F4	-0.233	-1.295	1.082
F5	-0.233	-1.295	-1.082
F6	-0.233	1.438	-1.095
F7	-0.233	1.438	1.095
H8	-1.682	0.613	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5300	1.3272	1.3335	1.3335	2.3414	2.3414	2.1728
C2	1.5300		2.3656	2.3421	2.3421	1.3442	1.3442	1.0915
F3	1.3272	2.3656		2.1633	2.1633	2.7511	2.7511	3.2975
F4	1.3335	2.3421	2.1633		2.1642	3.4944	2.7333	2.6286
F5	1.3335	2.3421	2.1633	2.1642		2.7333	3.4944	2.6286
F6	2.3414	1.3442	2.7511	3.4944	2.7333		2.1904	1.9944
F7	2.3414	1.3442	2.7511	2.7333	3.4944	2.1904		1.9944
H8	2.1728	1.0915	3.2975	2.6286	2.6286	1.9944	1.9944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.928	C1	C2	F7	108.928
C1	C2	H8	110.847	C2	C1	F3	111.583
C2	C1	F4	109.562	C2	C1	F5	109.562
F3	C1	F4	108.794	F3	C1	F5	108.794
F4	C1	F5	108.485	F6	C2	F7	109.122
F6	C2	H8	109.495	F7	C2	H8	109.495

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: mPW1PW91/6-311G*

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	0.584
2	C	0.198
3	F	-0.186
4	F	-0.196
5	F	-0.196
6	F	-0.211
7	F	-0.211
8	H	0.220

	x	y	z	Total
	-1.502	-0.073	0.000	1.504
CHELPG
AIM
ESP

	x	y	z
x	3.364	0.052	0.000
y	0.052	3.325	0.000
z	0.000	0.000	3.526

<r²>	166.468
(<r²>)^1/2	12.902

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)