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	hartrees
Energy at 0K	-576.096229
Energy at 298.15K	-576.099435
HF Energy	-576.096229
Nuclear repulsion energy	356.386717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3011	14.86
2	A'	1411	1365	0.78
3	A'	1280	1238	134.42
4	A'	1151	1114	184.15
5	A'	1109	1073	151.72
6	A'	844	816	49.19
7	A'	696	673	30.66
8	A'	552	534	14.08
9	A'	494	478	6.34
10	A'	345	333	0.05
11	A'	228	220	3.48
12	A"	1338	1295	3.99
13	A"	1165	1127	403.15
14	A"	1099	1063	86.99
15	A"	558	539	0.33
16	A"	395	383	0.75
17	A"	193	187	1.88
18	A"	65	63	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.603	0.000
C2	-0.611	0.752	0.000
F3	1.455	-0.453	0.000
F4	-0.235	-1.312	1.095
F5	-0.235	-1.312	-1.095
F6	-0.235	1.454	-1.107
F7	-0.235	1.454	1.107
H8	-1.700	0.623	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5396	1.3436	1.3517	1.3517	2.3626	2.3626	2.1944
C2	1.5396		2.3915	2.3664	2.3664	1.3637	1.3637	1.0973
F3	1.3436	2.3915		2.1893	2.1893	2.7779	2.7779	3.3336
F4	1.3517	2.3664	2.1893		2.1894	3.5352	2.7655	2.6622
F5	1.3517	2.3664	2.1893	2.1894		2.7655	3.5352	2.6622
F6	2.3626	1.3637	2.7779	3.5352	2.7655		2.2150	2.0161
F7	2.3626	1.3637	2.7779	2.7655	3.5352	2.2150		2.0161
H8	2.1944	1.0973	3.3336	2.6622	2.6622	2.0161	2.0161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.780	C1	C2	F7	108.780
C1	C2	H8	111.546	C2	C1	F3	111.912
C2	C1	F4	109.696	C2	C1	F5	109.696
F3	C1	F4	108.640	F3	C1	F5	108.640
F4	C1	F5	108.173	F6	C2	F7	108.604
F6	C2	H8	109.538	F7	C2	H8	109.538

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: TPSSh/aug-cc-pVDZ

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	1.319
2	C	1.057
3	F	-0.429
4	F	-0.431
5	F	-0.431
6	F	-0.419
7	F	-0.419
8	H	-0.246

	x	y	z	Total
	-1.565	-0.056	0.000	1.566
CHELPG
AIM
ESP

	x	y	z
x	4.625	0.010	0.000
y	0.010	4.861	0.000
z	0.000	0.000	4.918

<r²>	170.100
(<r²>)^1/2	13.042

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)