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	hartrees
Energy at 0K	-575.953473
Energy at 298.15K	-575.956714
HF Energy	-575.953473
Nuclear repulsion energy	356.470824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3023	2984	21.75
2	A'	1381	1363	1.70
3	A'	1247	1231	132.14
4	A'	1129	1115	168.52
5	A'	1096	1082	184.43
6	A'	829	818	47.34
7	A'	699	690	29.88
8	A'	558	551	11.51
9	A'	502	495	4.82
10	A'	349	344	0.05
11	A'	239	236	3.03
12	A"	1334	1317	3.87
13	A"	1135	1120	406.81
14	A"	1075	1061	95.07
15	A"	559	551	0.11
16	A"	399	393	0.48
17	A"	206	203	1.79
18	A"	69	68	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	-0.610	0.000
C2	-0.603	0.762	0.000
F3	1.456	-0.467	0.000
F4	-0.237	-1.311	1.092
F5	-0.237	-1.311	-1.092
F6	-0.237	1.460	-1.105
F7	-0.237	1.460	1.105
H8	-1.691	0.622	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5529	1.3393	1.3471	1.3471	2.3741	2.3741	2.1942
C2	1.5529		2.3980	2.3712	2.3712	1.3571	1.3571	1.0967
F3	1.3393	2.3980		2.1847	2.1847	2.7930	2.7930	3.3302
F4	1.3471	2.3712	2.1847		2.1843	3.5360	2.7707	2.6537
F5	1.3471	2.3712	2.1847	2.1843		2.7707	3.5360	2.6537
F6	2.3741	1.3571	2.7930	3.5360	2.7707		2.2097	2.0088
F7	2.3741	1.3571	2.7930	2.7707	3.5360	2.2097		2.0088
H8	2.1942	1.0967	3.3302	2.6537	2.6537	2.0088	2.0088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.154	C1	C2	F7	109.154
C1	C2	H8	110.630	C2	C1	F3	111.804
C2	C1	F4	109.490	C2	C1	F5	109.490
F3	C1	F4	108.827	F3	C1	F5	108.827
F4	C1	F5	108.334	F6	C2	F7	108.998
F6	C2	H8	109.440	F7	C2	H8	109.440

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B97D3/6-311+G(3df,2p)

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	1.436
2	C	0.680
3	F	-0.461
4	F	-0.456
5	F	-0.456
6	F	-0.436
7	F	-0.436
8	H	0.127

	x	y	z	Total
	-1.464	-0.057	0.000	1.465
CHELPG
AIM
ESP

	x	y	z
x	4.701	-0.010	0.000
y	-0.010	4.956	0.000
z	0.000	0.000	4.980

<r²>	170.341
(<r²>)^1/2	13.051

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)