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	hartrees
Energy at 0K	-575.632395
Energy at 298.15K	-575.635579
HF Energy	-575.632395
Nuclear repulsion energy	355.901797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3022	2991	30.48
2	A'	1385	1371	0.32
3	A'	1257	1244	152.18
4	A'	1139	1127	200.48
5	A'	1099	1088	147.09
6	A'	833	825	49.18
7	A'	694	687	30.31
8	A'	555	549	12.48
9	A'	498	493	5.79
10	A'	346	342	0.03
11	A'	231	229	3.56
12	A"	1344	1330	10.64
13	A"	1155	1143	400.26
14	A"	1090	1079	90.33
15	A"	556	550	0.24
16	A"	396	392	0.72
17	A"	200	198	2.42
18	A"	62	61	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.605	0.000
C2	-0.606	0.755	0.000
F3	1.459	-0.455	0.000
F4	-0.237	-1.312	1.097
F5	-0.237	-1.312	-1.097
F6	-0.237	1.455	-1.110
F7	-0.237	1.455	1.110
H8	-1.699	0.619	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5427	1.3460	1.3532	1.3532	2.3675	2.3675	2.1939
C2	1.5427		2.3934	2.3690	2.3690	1.3630	1.3630	1.1024
F3	1.3460	2.3934		2.1940	2.1940	2.7852	2.7852	3.3360
F4	1.3532	2.3690	2.1940		2.1947	3.5392	2.7663	2.6586
F5	1.3532	2.3690	2.1940	2.1947		2.7663	3.5392	2.6586
F6	2.3675	1.3630	2.7852	3.5392	2.7663		2.2206	2.0177
F7	2.3675	1.3630	2.7852	2.7663	3.5392	2.2206		2.0177
H8	2.1939	1.1024	3.3360	2.6586	2.6586	2.0177	2.0177

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.973	C1	C2	F7	108.973
C1	C2	H8	110.982	C2	C1	F3	111.713
C2	C1	F4	109.603	C2	C1	F5	109.603
F3	C1	F4	108.743	F3	C1	F5	108.743
F4	C1	F5	108.367	F6	C2	F7	109.099
F6	C2	H8	109.393	F7	C2	H8	109.393

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: PBEPBEultrafine/6-311G*

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	0.500
2	C	0.145
3	F	-0.156
4	F	-0.167
5	F	-0.167
6	F	-0.182
7	F	-0.182
8	H	0.211

	x	y	z	Total
	-1.385	-0.065	0.000	1.387
CHELPG
AIM
ESP

	x	y	z
x	3.611	0.041	0.000
y	0.041	3.598	0.000
z	0.000	0.000	3.792

<r²>	170.156
(<r²>)^1/2	13.044

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)