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	hartrees
Energy at 0K	-572.667927
Energy at 298.15K	-572.671301
HF Energy	-572.667927
Nuclear repulsion energy	356.339830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	2993	13.07
2	A'	1488	1409	12.60
3	A'	1390	1317	144.07
4	A'	1276	1208	167.64
5	A'	1165	1104	59.62
6	A'	888	841	44.62
7	A'	708	671	35.45
8	A'	555	526	23.73
9	A'	506	479	15.15
10	A'	352	333	0.10
11	A'	230	218	6.11
12	A"	1457	1380	24.13
13	A"	1342	1272	261.96
14	A"	1233	1168	46.87
15	A"	583	553	2.32
16	A"	406	384	2.55
17	A"	199	188	3.98
18	A"	100	95	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.591	0.000
C2	-0.613	0.730	0.000
F3	1.464	-0.417	0.000
F4	-0.237	-1.299	1.106
F5	-0.237	-1.299	-1.106
F6	-0.237	1.431	-1.125
F7	-0.237	1.431	1.125
H8	-1.685	0.555	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5106	1.3553	1.3605	1.3605	2.3409	2.3409	2.1385
C2	1.5106		2.3723	2.3411	2.3411	1.3775	1.3775	1.0864
F3	1.3553	2.3723		2.2122	2.2122	2.7514	2.7514	3.2958
F4	1.3605	2.3411	2.2122		2.2112	3.5251	2.7300	2.6001
F5	1.3605	2.3411	2.2122	2.2112		2.7300	3.5251	2.6001
F6	2.3409	1.3775	2.7514	3.5251	2.7300		2.2492	2.0319
F7	2.3409	1.3775	2.7514	2.7300	3.5251	2.2492		2.0319
H8	2.1385	1.0864	3.2958	2.6001	2.6001	2.0319	2.0319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.208	C1	C2	F7	108.208
C1	C2	H8	109.788	C2	C1	F3	111.622
C2	C1	F4	109.142	C2	C1	F5	109.142
F3	C1	F4	109.087	F3	C1	F5	109.087
F4	C1	F5	108.712	F6	C2	F7	109.454
F6	C2	H8	110.559	F7	C2	H8	110.559

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	C	0.831
2	C	0.359
3	F	-0.280
4	F	-0.288
5	F	-0.288
6	F	-0.289
7	F	-0.289
8	H	0.245

	x	y	z	Total
	-1.709	-0.111	0.000	1.713
CHELPG
AIM
ESP

	x	y	z
x	2.708	0.150	0.000
y	0.150	2.511	0.000
z	0.000	0.000	2.929

<r²>	168.805
(<r²>)^1/2	12.992

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)