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	hartrees
Energy at 0K	-567.901122
Energy at 298.15K	-567.903496
HF Energy	-567.901122
Nuclear repulsion energy	339.476651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3132	26.53
2	A'	1396	1396	51.57
3	A'	1260	1260	82.65
4	A'	1153	1153	15.26
5	A'	1119	1119	95.77
6	A'	785	785	3.91
7	A'	649	649	20.97
8	A'	516	516	11.65
9	A'	446	446	4.65
10	A'	294	294	0.10
11	A'	188	188	0.83
12	A"	1428	1428	15.62
13	A"	1284	1284	123.90
14	A"	1207	1207	45.61
15	A"	507	507	0.98
16	A"	347	347	0.79
17	A"	152	152	0.55
18	A"	34	34	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.130	-0.664	0.000
C2	-0.623	0.834	0.000
F3	1.525	-0.519	0.000
F4	-0.251	-1.387	1.141
F5	-0.251	-1.387	-1.141
F6	-0.251	1.554	-1.145
F7	-0.251	1.554	1.145
H8	-1.743	0.653	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.6764	1.4024	1.4039	1.4039	2.5244	2.5244	2.2895
C2	1.6764		2.5386	2.5246	2.5246	1.4025	1.4025	1.1348
F3	1.4024	2.5386		2.2824	2.2824	2.9600	2.9600	3.4718
F4	1.4039	2.5246	2.2824		2.2828	3.7248	2.9405	2.7729
F5	1.4039	2.5246	2.2824	2.2828		2.9405	3.7248	2.7729
F6	2.5244	1.4025	2.9600	3.7248	2.9405		2.2899	2.0854
F7	2.5244	1.4025	2.9600	2.9405	3.7248	2.2899		2.0854
H8	2.2895	1.1348	3.4718	2.7729	2.7729	2.0854	2.0854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.834	C1	C2	F7	109.834
C1	C2	H8	107.494	C2	C1	F3	110.773
C2	C1	F4	109.774	C2	C1	F5	109.774
F3	C1	F4	108.846	F3	C1	F5	108.846
F4	C1	F5	108.788	F6	C2	F7	109.444
F6	C2	H8	110.106	F7	C2	H8	110.106

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: TPSSh/STO-3G

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	0.252
2	C	0.112
3	F	-0.086
4	F	-0.088
5	F	-0.088
6	F	-0.084
7	F	-0.084
8	H	0.066

	x	y	z	Total
	-0.730	-0.015	0.000	0.730
CHELPG
AIM
ESP

	x	y	z
x	2.165	-0.002	0.000
y	-0.002	2.468	0.000
z	0.000	0.000	2.480

<r²>	183.306
(<r²>)^1/2	13.539

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)