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	hartrees
Energy at 0K	-575.801177
Energy at 298.15K	-575.804490
HF Energy	-575.801177
Nuclear repulsion energy	359.230484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	2988	30.88
2	A'	1468	1405	0.39
3	A'	1341	1283	170.74
4	A'	1230	1176	187.97
5	A'	1166	1115	120.32
6	A'	880	842	44.71
7	A'	725	693	32.04
8	A'	573	549	14.41
9	A'	515	493	7.16
10	A'	357	342	0.03
11	A'	237	227	3.44
12	A"	1415	1354	18.88
13	A"	1263	1208	350.80
14	A"	1186	1135	99.29
15	A"	581	555	0.66
16	A"	411	393	1.02
17	A"	201	192	2.17
18	A"	62	59	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.601	0.000
C2	-0.602	0.750	0.000
F3	1.445	-0.447	0.000
F4	-0.234	-1.299	1.087
F5	-0.234	-1.299	-1.087
F6	-0.234	1.439	-1.101
F7	-0.234	1.439	1.101
H8	-1.688	0.608	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5322	1.3337	1.3398	1.3398	2.3457	2.3457	2.1753
C2	1.5322		2.3710	2.3486	2.3486	1.3504	1.3504	1.0948
F3	1.3337	2.3710		2.1746	2.1746	2.7548	2.7548	3.3055
F4	1.3398	2.3486	2.1746		2.1750	3.5055	2.7381	2.6332
F5	1.3398	2.3486	2.1746	2.1750		2.7381	3.5055	2.6332
F6	2.3457	1.3504	2.7548	3.5055	2.7381		2.2030	2.0039
F7	2.3457	1.3504	2.7548	2.7381	3.5055	2.2030		2.0039
H8	2.1753	1.0948	3.3055	2.6332	2.6332	2.0039	2.0039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.765	C1	C2	F7	108.765
C1	C2	H8	110.703	C2	C1	F3	111.464
C2	C1	F4	109.545	C2	C1	F5	109.545
F3	C1	F4	108.855	F3	C1	F5	108.855
F4	C1	F5	108.522	F6	C2	F7	109.314
F6	C2	H8	109.634	F7	C2	H8	109.634

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B3PW91/6-31G*

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	0.762
2	C	0.352
3	F	-0.248
4	F	-0.256
5	F	-0.256
6	F	-0.265
7	F	-0.265
8	H	0.174

	x	y	z	Total
	-1.359	-0.068	0.000	1.361
CHELPG
AIM
ESP

	x	y	z
x	3.498	0.018	0.000
y	0.018	3.474	0.000
z	0.000	0.000	3.591

<r²>	166.759
(<r²>)^1/2	12.914

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)