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	hartrees
Energy at 0K	-575.746611
Energy at 298.15K	-575.750039
HF Energy	-575.746611
Nuclear repulsion energy	360.722417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	2979	20.98
2	A'	1455	1398	1.84
3	A'	1325	1274	169.18
4	A'	1216	1169	192.16
5	A'	1165	1120	132.57
6	A'	880	845	41.06
7	A'	733	705	33.94
8	A'	584	562	13.88
9	A'	525	504	7.20
10	A'	363	349	0.04
11	A'	242	233	3.57
12	A"	1379	1326	9.25
13	A"	1241	1193	393.00
14	A"	1172	1126	93.17
15	A"	588	565	0.57
16	A"	417	401	0.88
17	A"	209	201	2.19
18	A"	73	70	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.602	0.000
C2	-0.599	0.750	0.000
F3	1.438	-0.450	0.000
F4	-0.233	-1.296	1.081
F5	-0.233	-1.296	-1.081
F6	-0.233	1.438	-1.093
F7	-0.233	1.438	1.093
H8	-1.683	0.607	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5320	1.3259	1.3320	1.3320	2.3418	2.3418	2.1715
C2	1.5320		2.3643	2.3428	2.3428	1.3428	1.3428	1.0931
F3	1.3259	2.3643		2.1618	2.1618	2.7482	2.7482	3.2949
F4	1.3320	2.3428	2.1618		2.1621	3.4932	2.7339	2.6255
F5	1.3320	2.3428	2.1618	2.1621		2.7339	3.4932	2.6255
F6	2.3418	1.3428	2.7482	3.4932	2.7339		2.1868	1.9972
F7	2.3418	1.3428	2.7482	2.7339	3.4932	2.1868		1.9972
H8	2.1715	1.0931	3.2949	2.6255	2.6255	1.9972	1.9972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.914	C1	C2	F7	108.914
C1	C2	H8	110.507	C2	C1	F3	111.434
C2	C1	F4	109.574	C2	C1	F5	109.574
F3	C1	F4	108.848	F3	C1	F5	108.848
F4	C1	F5	108.506	F6	C2	F7	109.033
F6	C2	H8	109.722	F7	C2	H8	109.722

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: HSEh1PBE/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	0.440
2	C	0.286
3	F	-0.140
4	F	-0.150
5	F	-0.150
6	F	-0.168
7	F	-0.168
8	H	0.049

	x	y	z	Total
	-1.449	-0.059	0.000	1.450
CHELPG
AIM
ESP

	x	y	z
x	3.878	0.024	0.000
y	0.024	3.962	0.000
z	0.000	0.000	4.057

<r²>	166.306
(<r²>)^1/2	12.896

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)