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	hartrees
Energy at 0K	-575.632482
Energy at 298.15K	-575.635880
HF Energy	-575.632482
Nuclear repulsion energy	360.612363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	2994	23.00
2	A'	1461	1401	2.93
3	A'	1331	1277	188.86
4	A'	1220	1170	210.87
5	A'	1164	1117	140.62
6	A'	880	845	46.71
7	A'	732	703	36.77
8	A'	585	561	14.96
9	A'	525	504	8.35
10	A'	363	349	0.05
11	A'	240	231	4.21
12	A"	1392	1335	13.57
13	A"	1249	1198	410.80
14	A"	1176	1128	104.79
15	A"	588	564	0.70
16	A"	418	401	1.07
17	A"	206	198	2.74
18	A"	62	60	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.601	0.000
C2	-0.600	0.748	0.000
F3	1.438	-0.450	0.000
F4	-0.233	-1.295	1.082
F5	-0.233	-1.295	-1.082
F6	-0.233	1.437	-1.095
F7	-0.233	1.437	1.095
H8	-1.684	0.607	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5293	1.3270	1.3332	1.3332	2.3400	2.3400	2.1712
C2	1.5293		2.3644	2.3413	2.3413	1.3445	1.3445	1.0936
F3	1.3270	2.3644		2.1630	2.1630	2.7480	2.7480	3.2967
F4	1.3332	2.3413	2.1630		2.1640	3.4934	2.7321	2.6259
F5	1.3332	2.3413	2.1630	2.1640		2.7321	3.4934	2.6259
F6	2.3400	1.3445	2.7480	3.4934	2.7321		2.1899	1.9987
F7	2.3400	1.3445	2.7480	2.7321	3.4934	2.1899		1.9987
H8	2.1712	1.0936	3.2967	2.6259	2.6259	1.9987	1.9987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.859	C1	C2	F7	108.859
C1	C2	H8	110.646	C2	C1	F3	111.548
C2	C1	F4	109.566	C2	C1	F5	109.566
F3	C1	F4	108.800	F3	C1	F5	108.800
F4	C1	F5	108.504	F6	C2	F7	109.054
F6	C2	H8	109.696	F7	C2	H8	109.696

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: PBE1PBE/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	0.551
2	C	0.300
3	F	-0.181
4	F	-0.192
5	F	-0.192
6	F	-0.208
7	F	-0.208
8	H	0.130

	x	y	z	Total
	-1.492	-0.075	0.000	1.494
CHELPG
AIM
ESP

	x	y	z
x	3.388	0.048	0.000
y	0.048	3.351	0.000
z	0.000	0.000	3.543

<r²>	166.354
(<r²>)^1/2	12.898

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)