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	hartrees
Energy at 0K	-575.893353
Energy at 298.15K	-575.896771
HF Energy	-575.893353
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3093	28.52
2	A'	1472	1472	0.62
3	A'	1343	1343	164.28
4	A'	1238	1238	172.23
5	A'	1179	1179	115.75
6	A'	887	887	37.50
7	A'	738	738	33.31
8	A'	589	589	13.47
9	A'	531	531	6.95
10	A'	365	365	0.03
11	A'	244	244	3.21
12	A"	1393	1393	13.95
13	A"	1268	1268	346.37
14	A"	1194	1194	80.35
15	A"	592	592	0.70
16	A"	418	418	0.88
17	A"	207	207	2.01
18	A"	64	64	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.604	0.000
C2	-0.600	0.753	0.000
F3	1.433	-0.447	0.000
F4	-0.231	-1.294	1.078
F5	-0.231	-1.294	-1.078
F6	-0.231	1.434	-1.091
F7	-0.231	1.434	1.091
H8	-1.687	0.610	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5371	1.3222	1.3276	1.3276	2.3390	2.3390	2.1770
C2	1.5371		2.3617	2.3435	2.3435	1.3381	1.3381	1.0959
F3	1.3222	2.3617		2.1566	2.1566	2.7392	2.7392	3.2942
F4	1.3276	2.3435	2.1566		2.1566	3.4860	2.7288	2.6279
F5	1.3276	2.3435	2.1566	2.1566		2.7288	3.4860	2.6279
F6	2.3390	1.3381	2.7392	3.4860	2.7288		2.1822	1.9972
F7	2.3390	1.3381	2.7392	2.7288	3.4860	2.1822		1.9972
H8	2.1770	1.0959	3.2942	2.6279	2.6279	1.9972	1.9972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.680	C1	C2	F7	108.680
C1	C2	H8	110.419	C2	C1	F3	111.150
C2	C1	F4	109.564	C2	C1	F5	109.564
F3	C1	F4	108.948	F3	C1	F5	108.948
F4	C1	F5	108.621	F6	C2	F7	109.263
F6	C2	H8	109.884	F7	C2	H8	109.884

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: wB97X-D/6-31G(2df,p)

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	0.269
2	C	0.056
3	F	-0.080
4	F	-0.084
5	F	-0.084
6	F	-0.107
7	F	-0.107
8	H	0.137

	x	y	z	Total
	-1.339	-0.055	0.000	1.340
CHELPG
AIM
ESP

	x	y	z
x	3.914	-0.021	0.000
y	-0.021	3.978	0.000
z	0.000	0.000	3.987

<r²>	165.174
(<r²>)^1/2	12.852

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)