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	hartrees
Energy at 0K	-575.888661
Energy at 298.15K	-575.891976
HF Energy	-575.888661
Nuclear repulsion energy	357.965707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3006	14.89
2	A'	1426	1376	1.91
3	A'	1296	1250	150.83
4	A'	1178	1136	178.73
5	A'	1132	1092	145.98
6	A'	858	827	45.03
7	A'	711	686	31.91
8	A'	566	546	14.01
9	A'	507	489	6.62
10	A'	354	342	0.04
11	A'	237	229	3.39
12	A"	1346	1298	4.99
13	A"	1197	1155	396.44
14	A"	1132	1092	93.18
15	A"	570	550	0.41
16	A"	405	391	0.79
17	A"	203	196	1.88
18	A"	69	67	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.603	0.000
C2	-0.604	0.752	0.000
F3	1.450	-0.455	0.000
F4	-0.235	-1.305	1.089
F5	-0.235	-1.305	-1.089
F6	-0.235	1.449	-1.102
F7	-0.235	1.449	1.102
H8	-1.695	0.614	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5374	1.3366	1.3439	1.3439	2.3565	2.3565	2.1865
C2	1.5374		2.3823	2.3569	2.3569	1.3552	1.3552	1.0991
F3	1.3366	2.3823		2.1788	2.1788	2.7707	2.7707	3.3212
F4	1.3439	2.3569	2.1788		2.1789	3.5195	2.7538	2.6461
F5	1.3439	2.3569	2.1788	2.1789		2.7538	3.5195	2.6461
F6	2.3565	1.3552	2.7707	3.5195	2.7538		2.2044	2.0105
F7	2.3565	1.3552	2.7707	2.7538	3.5195	2.2044		2.0105
H8	2.1865	1.0991	3.3212	2.6461	2.6461	2.0105	2.0105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.942	C1	C2	F7	108.942
C1	C2	H8	110.961	C2	C1	F3	111.787
C2	C1	F4	109.586	C2	C1	F5	109.586
F3	C1	F4	108.746	F3	C1	F5	108.746
F4	C1	F5	108.317	F6	C2	F7	108.836
F6	C2	H8	109.562	F7	C2	H8	109.562

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B3PW91/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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Number	Element	Mulliken
1	C	1.307
2	C	1.037
3	F	-0.422
4	F	-0.426
5	F	-0.426
6	F	-0.414
7	F	-0.414
8	H	-0.242

	x	y	z	Total
	-1.545	-0.064	0.000	1.547
CHELPG
AIM
ESP

	x	y	z
x	4.498	0.011	0.000
y	0.011	4.702	0.000
z	0.000	0.000	4.760

<r²>	168.838
(<r²>)^1/2	12.994

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)