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	hartrees
Energy at 0K	-575.707701
Energy at 298.15K	-575.710922
HF Energy	-575.707701
Nuclear repulsion energy	355.403131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3010	2976	19.77
2	A'	1369	1354	1.22
3	A'	1241	1228	145.06
4	A'	1128	1115	181.25
5	A'	1093	1081	172.38
6	A'	827	817	47.83
7	A'	696	688	31.05
8	A'	557	550	12.55
9	A'	501	495	5.75
10	A'	346	343	0.03
11	A'	236	234	3.65
12	A"	1328	1313	5.30
13	A"	1137	1124	409.67
14	A"	1077	1065	97.63
15	A"	557	551	0.16
16	A"	396	392	0.70
17	A"	206	203	2.52
18	A"	67	66	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.124	-0.609	0.000
C2	-0.605	0.760	0.000
F3	1.461	-0.462	0.000
F4	-0.238	-1.314	1.097
F5	-0.238	-1.314	-1.097
F6	-0.238	1.460	-1.110
F7	-0.238	1.460	1.110
H8	-1.699	0.619	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5514	1.3455	1.3531	1.3531	2.3763	2.3763	2.1974
C2	1.5514		2.4008	2.3750	2.3750	1.3631	1.3631	1.1023
F3	1.3455	2.4008		2.1944	2.1944	2.7954	2.7954	3.3394
F4	1.3531	2.3750	2.1944		2.1945	3.5453	2.7742	2.6596
F5	1.3531	2.3750	2.1944	2.1945		2.7742	3.5453	2.6596
F6	2.3763	1.3631	2.7954	3.5453	2.7742		2.2204	2.0185
F7	2.3763	1.3631	2.7954	2.7742	3.5453	2.2204		2.0185
H8	2.1974	1.1023	3.3394	2.6596	2.6596	2.0185	2.0185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.072	C1	C2	F7	109.072
C1	C2	H8	110.664	C2	C1	F3	111.743
C2	C1	F4	109.522	C2	C1	F5	109.522
F3	C1	F4	108.809	F3	C1	F5	108.809
F4	C1	F5	108.368	F6	C2	F7	109.075
F6	C2	H8	109.467	F7	C2	H8	109.467

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: PBEPBE/TZVP

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	0.291
2	C	0.150
3	F	-0.094
4	F	-0.107
5	F	-0.107
6	F	-0.132
7	F	-0.132
8	H	0.131

	x	y	z	Total
	-1.514	-0.051	0.000	1.515
CHELPG
AIM
ESP

	x	y	z
x	4.094	0.051	0.000
y	0.051	4.187	0.000
z	0.000	0.000	4.360

<r²>	171.269
(<r²>)^1/2	13.087

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)