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	hartrees
Energy at 0K	-575.455507
Energy at 298.15K	-575.458666
HF Energy	-575.455507
Nuclear repulsion energy	355.992727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3017	2967	35.38
2	A'	1404	1380	0.17
3	A'	1282	1261	150.93
4	A'	1172	1153	184.52
5	A'	1119	1100	108.45
6	A'	846	832	42.76
7	A'	696	685	27.01
8	A'	551	542	12.60
9	A'	494	486	5.30
10	A'	344	338	0.01
11	A'	228	224	2.89
12	A"	1362	1340	17.00
13	A"	1200	1180	340.52
14	A"	1128	1110	86.93
15	A"	557	548	0.33
16	A"	394	387	0.75
17	A"	195	191	1.85
18	A"	61	60	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.605	0.000
C2	-0.607	0.754	0.000
F3	1.459	-0.445	0.000
F4	-0.236	-1.310	1.099
F5	-0.236	-1.310	-1.099
F6	-0.236	1.449	-1.113
F7	-0.236	1.449	1.113
H8	-1.703	0.611	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5412	1.3476	1.3540	1.3540	2.3631	2.3631	2.1915
C2	1.5412		2.3887	2.3677	2.3677	1.3635	1.3635	1.1052
F3	1.3476	2.3887		2.1975	2.1975	2.7750	2.7750	3.3334
F4	1.3540	2.3677	2.1975		2.1983	3.5365	2.7595	2.6551
F5	1.3540	2.3677	2.1975	2.1983		2.7595	3.5365	2.6551
F6	2.3631	1.3635	2.7750	3.5365	2.7595		2.2254	2.0229
F7	2.3631	1.3635	2.7750	2.7595	3.5365	2.2254		2.0229
H8	2.1915	1.1052	3.3334	2.6551	2.6551	2.0229	2.0229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.733	C1	C2	F7	108.733
C1	C2	H8	110.731	C2	C1	F3	111.382
C2	C1	F4	109.566	C2	C1	F5	109.566
F3	C1	F4	108.864	F3	C1	F5	108.864
F4	C1	F5	108.546	F6	C2	F7	109.387
F6	C2	H8	109.615	F7	C2	H8	109.615

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: PBEPBEultrafine/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	0.667
2	C	0.301
3	F	-0.216
4	F	-0.223
5	F	-0.223
6	F	-0.231
7	F	-0.231
8	H	0.156

	x	y	z	Total
	-1.230	-0.063	0.000	1.231
CHELPG
AIM
ESP

	x	y	z
x	3.676	0.013	0.000
y	0.013	3.671	0.000
z	0.000	0.000	3.785

<r²>	169.206
(<r²>)^1/2	13.008

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)