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	hartrees
Energy at 0K	-575.866021
Energy at 298.15K	-575.869098
HF Energy	-575.866021
Nuclear repulsion energy	350.537548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3060	10.96
2	A'	1420	1366	4.03
3	A'	1297	1248	106.69
4	A'	1161	1117	191.71
5	A'	1081	1040	86.14
6	A'	839	807	60.29
7	A'	665	640	31.21
8	A'	523	503	22.24
9	A'	467	450	12.12
10	A'	335	323	0.05
11	A'	226	218	5.44
12	A"	1378	1326	5.87
13	A"	1180	1136	304.33
14	A"	1101	1059	66.17
15	A"	541	521	1.10
16	A"	378	364	2.31
17	A"	191	184	3.76
18	A"	66	64	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	-0.593	0.000
C2	-0.622	0.738	0.000
F3	1.488	-0.431	0.000
F4	-0.241	-1.324	1.123
F5	-0.241	-1.324	-1.123
F6	-0.241	1.458	-1.140
F7	-0.241	1.458	1.140
H8	-1.701	0.604	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5228	1.3791	1.3880	1.3880	2.3733	2.3733	2.1777
C2	1.5228		2.4122	2.3789	2.3789	1.4006	1.4006	1.0873
F3	1.3791	2.4122		2.2474	2.2474	2.8030	2.8030	3.3528
F4	1.3880	2.3789	2.2474		2.2466	3.5861	2.7821	2.6665
F5	1.3880	2.3789	2.2474	2.2466		2.7821	3.5861	2.6665
F6	2.3733	1.4006	2.8030	3.5861	2.7821		2.2791	2.0392
F7	2.3733	1.4006	2.8030	2.7821	3.5861	2.2791		2.0392
H8	2.1777	1.0873	3.3528	2.6665	2.6665	2.0392	2.0392

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.479	C1	C2	F7	108.479
C1	C2	H8	112.016	C2	C1	F3	112.358
C2	C1	F4	109.543	C2	C1	F5	109.543
F3	C1	F4	108.620	F3	C1	F5	108.620
F4	C1	F5	108.056	F6	C2	F7	108.904
F6	C2	H8	109.453	F7	C2	H8	109.453

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: TPSSh/6-31G

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	0.737
2	C	0.378
3	F	-0.250
4	F	-0.261
5	F	-0.261
6	F	-0.280
7	F	-0.280
8	H	0.217

	x	y	z	Total
	-1.864	-0.065	0.000	1.865
CHELPG
AIM
ESP

	x	y	z
x	3.177	0.152	0.000
y	0.152	3.126	0.000
z	0.000	0.000	3.608

<r²>	174.152
(<r²>)^1/2	13.197

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)