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	hartrees
Energy at 0K	-575.970932
Energy at 298.15K	-575.974282
HF Energy	-575.970932
Nuclear repulsion energy	359.452391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3004	27.29
2	A'	1453	1398	0.50
3	A'	1318	1269	176.61
4	A'	1203	1158	207.09
5	A'	1151	1108	158.28
6	A'	870	837	49.50
7	A'	725	698	35.54
8	A'	579	558	14.48
9	A'	520	501	7.84
10	A'	360	346	0.05
11	A'	240	231	4.12
12	A"	1400	1348	13.10
13	A"	1224	1179	410.29
14	A"	1156	1113	107.66
15	A"	582	560	0.58
16	A"	414	398	1.00
17	A"	206	198	2.74
18	A"	64	61	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.603	0.000
C2	-0.599	0.752	0.000
F3	1.444	-0.456	0.000
F4	-0.235	-1.299	1.085
F5	-0.235	-1.299	-1.085
F6	-0.235	1.443	-1.098
F7	-0.235	1.443	1.098
H8	-1.684	0.615	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5341	1.3310	1.3375	1.3375	2.3488	2.3488	2.1775
C2	1.5341		2.3735	2.3485	2.3485	1.3480	1.3480	1.0932
F3	1.3310	2.3735		2.1693	2.1693	2.7619	2.7619	3.3062
F4	1.3375	2.3485	2.1693		2.1702	3.5050	2.7419	2.6347
F5	1.3375	2.3485	2.1693	2.1702		2.7419	3.5050	2.6347
F6	2.3488	1.3480	2.7619	3.5050	2.7419		2.1964	1.9982
F7	2.3488	1.3480	2.7619	2.7419	3.5050	2.1964		1.9982
H8	2.1775	1.0932	3.3062	2.6347	2.6347	1.9982	1.9982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.998	C1	C2	F7	108.998
C1	C2	H8	110.836	C2	C1	F3	111.680
C2	C1	F4	109.553	C2	C1	F5	109.553
F3	C1	F4	108.773	F3	C1	F5	108.773
F4	C1	F5	108.447	F6	C2	F7	109.112
F6	C2	H8	109.435	F7	C2	H8	109.435

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B3PW91/6-311G*

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	0.579
2	C	0.195
3	F	-0.184
4	F	-0.195
5	F	-0.195
6	F	-0.210
7	F	-0.210
8	H	0.219

	x	y	z	Total
	-1.495	-0.072	0.000	1.497
CHELPG
AIM
ESP

	x	y	z
x	3.398	0.050	0.000
y	0.050	3.370	0.000
z	0.000	0.000	3.569

<r²>	167.381
(<r²>)^1/2	12.938

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)