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	hartrees
Energy at 0K	-576.250786
Energy at 298.15K	-576.254158
HF Energy	-576.250786
Nuclear repulsion energy	358.743354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	2984	20.10
2	A'	1434	1386	0.64
3	A'	1302	1258	149.41
4	A'	1186	1146	192.11
5	A'	1138	1101	146.04
6	A'	863	834	45.09
7	A'	721	697	33.32
8	A'	575	556	13.40
9	A'	518	500	6.86
10	A'	358	346	0.04
11	A'	242	234	3.61
12	A"	1374	1328	6.92
13	A"	1201	1161	381.72
14	A"	1134	1096	100.47
15	A"	578	559	0.46
16	A"	412	398	0.82
17	A"	209	202	2.28
18	A"	71	69	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.604	0.000
C2	-0.603	0.753	0.000
F3	1.446	-0.454	0.000
F4	-0.234	-1.303	1.087
F5	-0.234	-1.303	-1.087
F6	-0.234	1.447	-1.100
F7	-0.234	1.447	1.100
H8	-1.685	0.613	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5378	1.3333	1.3401	1.3401	2.3539	2.3539	2.1773
C2	1.5378		2.3775	2.3545	2.3545	1.3513	1.3513	1.0911
F3	1.3333	2.3775		2.1736	2.1736	2.7650	2.7650	3.3073
F4	1.3401	2.3545	2.1736		2.1733	3.5131	2.7500	2.6372
F5	1.3401	2.3545	2.1736	2.1733		2.7500	3.5131	2.6372
F6	2.3539	1.3513	2.7650	3.5131	2.7500		2.1990	2.0020
F7	2.3539	1.3513	2.7650	2.7500	3.5131	2.1990		2.0020
H8	2.1773	1.0911	3.3073	2.6372	2.6372	2.0020	2.0020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.961	C1	C2	F7	108.961
C1	C2	H8	110.688	C2	C1	F3	111.613
C2	C1	F4	109.609	C2	C1	F5	109.609
F3	C1	F4	108.790	F3	C1	F5	108.790
F4	C1	F5	108.364	F6	C2	F7	108.912
F6	C2	H8	109.644	F7	C2	H8	109.644

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.476
2	C	0.306
3	F	-0.152
4	F	-0.161
5	F	-0.161
6	F	-0.181
7	F	-0.181
8	H	0.055

	x	y	z	Total
	-1.480	-0.059	0.000	1.481
CHELPG
AIM
ESP

	x	y	z
x	3.917	0.022	0.000
y	0.022	4.020	0.000
z	0.000	0.000	4.115

<r²>	168.093
(<r²>)^1/2	12.965

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)