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	hartrees
Energy at 0K	-567.748208
Energy at 298.15K
HF Energy	-567.748208
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3198	15.57
2	A'	1439	1439	42.87
3	A'	1304	1304	79.30
4	A'	1191	1191	17.06
5	A'	1163	1163	90.89
6	A'	823	823	5.65
7	A'	668	668	22.37
8	A'	532	532	13.15
9	A'	461	461	6.10
10	A'	312	312	0.08
11	A'	201	201	1.13
12	A"	1453	1453	12.43
13	A"	1322	1322	120.16
14	A"	1239	1239	39.26
15	A"	525	525	1.39
16	A"	362	362	1.05
17	A"	162	162	0.76
18	A"	16i	16i	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.128	-0.655	0.000
C2	-0.620	0.822	0.000
F3	1.515	-0.509	0.000
F4	-0.248	-1.376	1.134
F5	-0.248	-1.376	-1.134
F6	-0.248	1.540	-1.139
F7	-0.248	1.540	1.139
H8	-1.736	0.640	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.6563	1.3944	1.3958	1.3958	2.5014	2.5014	2.2694
C2	1.6563		2.5160	2.5017	2.5017	1.3961	1.3961	1.1306
F3	1.3944	2.5160		2.2687	2.2687	2.9333	2.9333	3.4474
F4	1.3958	2.5017	2.2687		2.2688	3.6973	2.9161	2.7499
F5	1.3958	2.5017	2.2687	2.2688		2.9161	3.6973	2.7499
F6	2.5014	1.3961	2.9333	3.6973	2.9161		2.2771	2.0781
F7	2.5014	1.3961	2.9333	2.9161	3.6973	2.2771		2.0781
H8	2.2694	1.1306	3.4474	2.7499	2.7499	2.0781	2.0781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.779	C1	C2	F7	109.779
C1	C2	H8	107.539	C2	C1	F3	110.832
C2	C1	F4	109.815	C2	C1	F5	109.815
F3	C1	F4	108.804	F3	C1	F5	108.804
F4	C1	F5	108.728	F6	C2	F7	109.280
F6	C2	H8	110.223	F7	C2	H8	110.223

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: wB97X-D/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	0.283
2	C	0.122
3	F	-0.096
4	F	-0.099
5	F	-0.099
6	F	-0.094
7	F	-0.094
8	H	0.077

	x	y	z	Total
	-0.838	-0.019	0.000	0.838
CHELPG
AIM
ESP

	x	y	z
x	2.078	0.033	0.000
y	0.033	2.293	0.000
z	0.000	0.000	2.382

<r²>	180.943
(<r²>)^1/2	13.451

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)