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	hartrees
Energy at 0K	-573.340932
Energy at 298.15K	-573.344149
HF Energy	-573.340932
Nuclear repulsion energy	361.710560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3002	2946	30.33
2	A'	1434	1407	5.34
3	A'	1328	1303	177.43
4	A'	1219	1196	198.05
5	A'	1166	1145	58.38
6	A'	880	863	34.33
7	A'	718	705	29.65
8	A'	566	555	14.32
9	A'	507	497	6.26
10	A'	351	345	0.00
11	A'	226	222	3.07
12	A"	1363	1337	26.84
13	A"	1269	1246	347.75
14	A"	1185	1162	66.31
15	A"	575	564	0.55
16	A"	402	395	0.92
17	A"	189	186	1.80
18	A"	49	48	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	-0.595	0.000
C2	-0.602	0.741	0.000
F3	1.433	-0.424	0.000
F4	-0.230	-1.290	1.084
F5	-0.230	-1.290	-1.084
F6	-0.230	1.420	-1.097
F7	-0.230	1.420	1.097
H8	-1.701	0.594	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5174	1.3276	1.3332	1.3332	2.3209	2.3209	2.1723
C2	1.5174		2.3454	2.3316	2.3316	1.3427	1.3427	1.1084
F3	1.3276	2.3454		2.1658	2.1658	2.7154	2.7154	3.2955
F4	1.3332	2.3316	2.1658		2.1679	3.4785	2.7102	2.6243
F5	1.3332	2.3316	2.1658	2.1679		2.7102	3.4785	2.6243
F6	2.3209	1.3427	2.7154	3.4785	2.7102		2.1932	2.0119
F7	2.3209	1.3427	2.7154	2.7102	3.4785	2.1932		2.0119
H8	2.1723	1.1084	3.2955	2.6243	2.6243	2.0119	2.0119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.328	C1	C2	F7	108.328
C1	C2	H8	110.679	C2	C1	F3	110.878
C2	C1	F4	109.589	C2	C1	F5	109.589
F3	C1	F4	108.976	F3	C1	F5	108.976
F4	C1	F5	108.797	F6	C2	F7	109.519
F6	C2	H8	109.973	F7	C2	H8	109.973

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: LSDA/6-31G*

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	0.573
2	C	0.226
3	F	-0.183
4	F	-0.189
5	F	-0.189
6	F	-0.203
7	F	-0.203
8	H	0.170

	x	y	z	Total
	-1.231	-0.065	0.000	1.232
CHELPG
AIM
ESP

	x	y	z
x	3.621	0.012	0.000
y	0.012	3.555	0.000
z	0.000	0.000	3.653

<r²>	164.291
(<r²>)^1/2	12.818

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)