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	hartrees
Energy at 0K	-572.331887
Energy at 298.15K
HF Energy	-572.073662
Nuclear repulsion energy	354.589428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3187	23.88
2	A'	1487	1487	8.96
3	A'	1345	1345	124.53
4	A'	1240	1240	176.13
5	A'	1129	1129	63.01
6	A'	868	868	48.33
7	A'	691	691	30.57
8	A'	543	543	21.52
9	A'	496	496	13.21
10	A'	349	349	0.08
11	A'	230	230	5.73
12	A"	1445	1445	19.76
13	A"	1285	1285	262.99
14	A"	1180	1180	47.72
15	A"	569	569	1.91
16	A"	396	396	2.22
17	A"	193	193	3.99
18	A"	72	72	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.122	-0.592	0.000
C2	-0.612	0.730	0.000
F3	1.473	-0.423	0.000
F4	-0.240	-1.303	1.112
F5	-0.240	-1.303	-1.112
F6	-0.240	1.438	-1.132
F7	-0.240	1.438	1.132
H8	-1.683	0.555	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5124	1.3623	1.3685	1.3685	2.3521	2.3521	2.1384
C2	1.5124		2.3827	2.3475	2.3475	1.3854	1.3854	1.0853
F3	1.3623	2.3827		2.2242	2.2242	2.7707	2.7707	3.3042
F4	1.3685	2.3475	2.2242		2.2237	3.5422	2.7412	2.6024
F5	1.3685	2.3475	2.2242	2.2237		2.7412	3.5422	2.6024
F6	2.3521	1.3854	2.7707	3.5422	2.7412		2.2633	2.0352
F7	2.3521	1.3854	2.7707	2.7412	3.5422	2.2633		2.0352
H8	2.1384	1.0853	3.3042	2.6024	2.6024	2.0352	2.0352

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.439	C1	C2	F7	108.439
C1	C2	H8	109.715	C2	C1	F3	111.859
C2	C1	F4	109.046	C2	C1	F5	109.046
F3	C1	F4	109.078	F3	C1	F5	109.078
F4	C1	F5	108.678	F6	C2	F7	109.541
F6	C2	H8	110.330	F7	C2	H8	110.330

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)