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	hartrees
Energy at 0K	-572.876468
Energy at 298.15K	-572.879707
HF Energy	-572.876468
Nuclear repulsion energy	354.322827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3029	27.81
2	A'	1465	1414	9.76
3	A'	1322	1276	125.91
4	A'	1221	1178	174.88
5	A'	1120	1081	62.21
6	A'	859	829	45.16
7	A'	687	663	28.63
8	A'	539	520	19.96
9	A'	491	474	11.65
10	A'	346	334	0.06
11	A'	229	221	5.19
12	A"	1421	1371	19.37
13	A"	1265	1221	270.76
14	A"	1162	1122	45.03
15	A"	563	543	1.56
16	A"	392	378	1.95
17	A"	197	190	3.69
18	A"	77	74	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-0.595	0.000
C2	-0.610	0.733	0.000
F3	1.474	-0.427	0.000
F4	-0.241	-1.305	1.112
F5	-0.241	-1.305	-1.112
F6	-0.241	1.442	-1.130
F7	-0.241	1.442	1.130
H8	-1.684	0.553	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5168	1.3621	1.3685	1.3685	2.3571	2.3571	2.1406
C2	1.5168		2.3862	2.3512	2.3512	1.3843	1.3843	1.0890
F3	1.3621	2.3862		2.2242	2.2242	2.7772	2.7772	3.3075
F4	1.3685	2.3512	2.2242		2.2236	3.5457	2.7467	2.6026
F5	1.3685	2.3512	2.2242	2.2236		2.7467	3.5457	2.6026
F6	2.3571	1.3843	2.7772	3.5457	2.7467		2.2609	2.0376
F7	2.3571	1.3843	2.7772	2.7467	3.5457	2.2609		2.0376
H8	2.1406	1.0890	3.3075	2.6026	2.6026	2.0376	2.0376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.594	C1	C2	F7	108.594
C1	C2	H8	109.372	C2	C1	F3	111.851
C2	C1	F4	109.045	C2	C1	F5	109.045
F3	C1	F4	109.089	F3	C1	F5	109.089
F4	C1	F5	108.669	F6	C2	F7	109.499
F6	C2	H8	110.369	F7	C2	H8	110.369

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B3LYP/3-21G

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	0.779
2	C	0.326
3	F	-0.260
4	F	-0.267
5	F	-0.267
6	F	-0.269
7	F	-0.269
8	H	0.227

	x	y	z	Total
	-1.515	-0.120	0.000	1.519
CHELPG
AIM
ESP

	x	y	z
x	2.848	0.132	0.000
y	0.132	2.684	0.000
z	0.000	0.000	3.071

<r²>	170.293
(<r²>)^1/2	13.050

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)