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	hartrees
Energy at 0K	-576.250782
Energy at 298.15K	-576.254153
HF Energy	-576.250782
Nuclear repulsion energy	358.747623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	2985	20.09
2	A'	1435	1387	0.62
3	A'	1302	1258	149.00
4	A'	1186	1147	193.35
5	A'	1139	1101	145.41
6	A'	863	834	45.21
7	A'	721	697	33.29
8	A'	575	556	13.35
9	A'	517	500	6.85
10	A'	358	346	0.04
11	A'	242	234	3.61
12	A"	1374	1328	6.95
13	A"	1201	1161	381.21
14	A"	1134	1096	101.06
15	A"	578	559	0.46
16	A"	411	398	0.82
17	A"	209	202	2.30
18	A"	71	68	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.604	0.000
C2	-0.603	0.753	0.000
F3	1.446	-0.454	0.000
F4	-0.234	-1.303	1.087
F5	-0.234	-1.303	-1.087
F6	-0.234	1.447	-1.099
F7	-0.234	1.447	1.099
H8	-1.685	0.613	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5378	1.3333	1.3401	1.3401	2.3540	2.3540	2.1772
C2	1.5378		2.3776	2.3544	2.3544	1.3513	1.3513	1.0911
F3	1.3333	2.3776		2.1736	2.1736	2.7652	2.7652	3.3072
F4	1.3401	2.3544	2.1736		2.1733	3.5130	2.7499	2.6370
F5	1.3401	2.3544	2.1736	2.1733		2.7499	3.5130	2.6370
F6	2.3540	1.3513	2.7652	3.5130	2.7499		2.1990	2.0019
F7	2.3540	1.3513	2.7652	2.7499	3.5130	2.1990		2.0019
H8	2.1772	1.0911	3.3072	2.6370	2.6370	2.0019	2.0019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.963	C1	C2	F7	108.963
C1	C2	H8	110.682	C2	C1	F3	111.619
C2	C1	F4	109.604	C2	C1	F5	109.604
F3	C1	F4	108.792	F3	C1	F5	108.792
F4	C1	F5	108.364	F6	C2	F7	108.913
F6	C2	H8	109.644	F7	C2	H8	109.644

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B3LYP/cc-pVTZ

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	0.476
2	C	0.306
3	F	-0.152
4	F	-0.161
5	F	-0.161
6	F	-0.181
7	F	-0.181
8	H	0.055

	x	y	z	Total
	-1.479	-0.059	0.000	1.481
CHELPG
AIM
ESP

	x	y	z
x	3.917	0.022	0.000
y	0.022	4.020	0.000
z	0.000	0.000	4.115

<r²>	168.091
(<r²>)^1/2	12.965

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)