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	hartrees
Energy at 0K	-575.757430
Energy at 298.15K	-575.760850
HF Energy	-575.757430
Nuclear repulsion energy	360.372435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	2984	16.77
2	A'	1447	1392	1.26
3	A'	1318	1267	161.05
4	A'	1208	1162	185.36
5	A'	1160	1116	142.40
6	A'	876	843	41.12
7	A'	731	703	34.02
8	A'	583	560	14.23
9	A'	523	503	6.95
10	A'	362	348	0.04
11	A'	242	233	3.37
12	A"	1373	1320	6.61
13	A"	1230	1183	396.42
14	A"	1163	1118	97.54
15	A"	586	564	0.50
16	A"	416	400	0.83
17	A"	209	201	1.91
18	A"	74	71	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.604	0.000
C2	-0.599	0.752	0.000
F3	1.439	-0.455	0.000
F4	-0.233	-1.297	1.081
F5	-0.233	-1.297	-1.081
F6	-0.233	1.442	-1.093
F7	-0.233	1.442	1.093
H8	-1.683	0.610	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5351	1.3264	1.3325	1.3325	2.3461	2.3461	2.1748
C2	1.5351		2.3688	2.3457	2.3457	1.3436	1.3436	1.0930
F3	1.3264	2.3688		2.1622	2.1622	2.7546	2.7546	3.2990
F4	1.3325	2.3457	2.1622		2.1625	3.4972	2.7389	2.6289
F5	1.3325	2.3457	2.1622	2.1625		2.7389	3.4972	2.6289
F6	2.3461	1.3436	2.7546	3.4972	2.7389		2.1867	1.9972
F7	2.3461	1.3436	2.7546	2.7389	3.4972	2.1867		1.9972
H8	2.1748	1.0930	3.2990	2.6289	2.6289	1.9972	1.9972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.987	C1	C2	F7	108.987
C1	C2	H8	110.556	C2	C1	F3	111.544
C2	C1	F4	109.566	C2	C1	F5	109.566
F3	C1	F4	108.818	F3	C1	F5	108.818
F4	C1	F5	108.468	F6	C2	F7	108.927
F6	C2	H8	109.678	F7	C2	H8	109.678

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: HSEh1PBE/aug-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	1.046
2	C	0.348
3	F	-0.319
4	F	-0.326
5	F	-0.326
6	F	-0.350
7	F	-0.350
8	H	0.278

	x	y	z	Total
	-1.510	-0.060	0.000	1.511
CHELPG
AIM
ESP

	x	y	z
x	4.521	-0.006	0.000
y	-0.006	4.721	0.000
z	0.000	0.000	4.735

<r²>	166.981
(<r²>)^1/2	12.922

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)