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	hartrees
Energy at 0K	-575.683278
Energy at 298.15K	-575.686673
HF Energy	-575.683278
Nuclear repulsion energy	360.433368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	2999	22.91
2	A'	1459	1401	2.78
3	A'	1328	1276	184.34
4	A'	1215	1167	213.75
5	A'	1160	1114	141.30
6	A'	879	844	47.87
7	A'	731	702	36.51
8	A'	583	560	14.86
9	A'	524	503	8.30
10	A'	363	349	0.05
11	A'	241	232	4.24
12	A"	1390	1335	12.86
13	A"	1242	1193	410.40
14	A"	1169	1123	105.67
15	A"	587	564	0.67
16	A"	417	401	1.06
17	A"	207	198	2.76
18	A"	63	61	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.600	0.000
C2	-0.601	0.748	0.000
F3	1.439	-0.449	0.000
F4	-0.233	-1.296	1.083
F5	-0.233	-1.296	-1.083
F6	-0.233	1.437	-1.096
F7	-0.233	1.437	1.096
H8	-1.685	0.607	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5287	1.3279	1.3343	1.3343	2.3403	2.3403	2.1709
C2	1.5287		2.3651	2.3419	2.3419	1.3458	1.3458	1.0931
F3	1.3279	2.3651		2.1645	2.1645	2.7487	2.7487	3.2973
F4	1.3343	2.3419	2.1645		2.1650	3.4951	2.7333	2.6265
F5	1.3343	2.3419	2.1645	2.1650		2.7333	3.4951	2.6265
F6	2.3403	1.3458	2.7487	3.4951	2.7333		2.1914	1.9995
F7	2.3403	1.3458	2.7487	2.7333	3.4951	2.1914		1.9995
H8	2.1709	1.0931	3.2973	2.6265	2.6265	1.9995	1.9995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.847	C1	C2	F7	108.847
C1	C2	H8	110.690	C2	C1	F3	111.586
C2	C1	F4	109.582	C2	C1	F5	109.582
F3	C1	F4	108.790	F3	C1	F5	108.790
F4	C1	F5	108.448	F6	C2	F7	109.015
F6	C2	H8	109.705	F7	C2	H8	109.705

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: HSEh1PBE/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	0.550
2	C	0.300
3	F	-0.181
4	F	-0.192
5	F	-0.192
6	F	-0.209
7	F	-0.209
8	H	0.131

	x	y	z	Total
	-1.500	-0.074	0.000	1.502
CHELPG
AIM
ESP

	x	y	z
x	3.393	0.048	0.000
y	0.048	3.360	0.000
z	0.000	0.000	3.551

<r²>	166.491
(<r²>)^1/2	12.903

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)