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	hartrees
Energy at 0K	-575.705725
Energy at 298.15K
HF Energy	-575.283497
Nuclear repulsion energy	357.376810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3033	12.45
2	A'	1442	1388	1.88
3	A'	1303	1254	133.91
4	A'	1175	1131	192.75
5	A'	1122	1080	140.41
6	A'	859	826	51.76
7	A'	707	681	30.71
8	A'	563	542	14.07
9	A'	506	486	6.90
10	A'	356	343	0.04
11	A'	241	232	3.66
12	A"	1356	1305	4.66
13	A"	1190	1145	386.97
14	A"	1119	1077	99.01
15	A"	570	548	0.44
16	A"	406	391	0.84
17	A"	209	201	2.08
18	A"	76	73	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	-0.602	0.000
C2	-0.609	0.748	0.000
F3	1.451	-0.445	0.000
F4	-0.234	-1.308	1.093
F5	-0.234	-1.308	-1.093
F6	-0.234	1.447	-1.106
F7	-0.234	1.447	1.106
H8	-1.698	0.615	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5341	1.3406	1.3482	1.3482	2.3550	2.3550	2.1869
C2	1.5341		2.3809	2.3586	2.3586	1.3610	1.3610	1.0966
F3	1.3406	2.3809		2.1855	2.1855	2.7648	2.7648	3.3224
F4	1.3482	2.3586	2.1855		2.1854	3.5249	2.7551	2.6524
F5	1.3482	2.3586	2.1855	2.1854		2.7551	3.5249	2.6524
F6	2.3550	1.3610	2.7648	3.5249	2.7551		2.2120	2.0143
F7	2.3550	1.3610	2.7648	2.7551	3.5249	2.2120		2.0143
H8	2.1869	1.0966	3.3224	2.6524	2.6524	2.0143	2.0143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.721	C1	C2	F7	108.721
C1	C2	H8	111.384	C2	C1	F3	111.660
C2	C1	F4	109.664	C2	C1	F5	109.664
F3	C1	F4	108.745	F3	C1	F5	108.745
F4	C1	F5	108.291	F6	C2	F7	108.708
F6	C2	H8	109.628	F7	C2	H8	109.628

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)