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	hartrees
Energy at 0K	-572.753441
Energy at 298.15K	-572.756765
HF Energy	-572.753441
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3188	22.05
2	A'	1488	1488	9.25
3	A'	1351	1351	135.91
4	A'	1246	1246	173.58
5	A'	1141	1141	72.84
6	A'	871	871	47.66
7	A'	698	698	31.83
8	A'	550	550	21.11
9	A'	501	501	12.88
10	A'	353	353	0.07
11	A'	238	238	5.34
12	A"	1430	1430	17.74
13	A"	1291	1291	280.81
14	A"	1189	1189	50.39
15	A"	571	571	1.82
16	A"	400	400	2.16
17	A"	202	202	3.84
18	A"	81	81	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.124	-0.594	0.000
C2	-0.607	0.735	0.000
F3	1.472	-0.437	0.000
F4	-0.241	-1.301	1.106
F5	-0.241	-1.301	-1.106
F6	-0.241	1.441	-1.126
F7	-0.241	1.441	1.126
H8	-1.679	0.556	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5162	1.3563	1.3629	1.3629	2.3542	2.3542	2.1391
C2	1.5162		2.3861	2.3454	2.3454	1.3788	1.3788	1.0871
F3	1.3563	2.3861		2.2140	2.2140	2.7801	2.7801	3.3038
F4	1.3629	2.3454	2.2140		2.2129	3.5359	2.7422	2.5966
F5	1.3629	2.3454	2.2140	2.2129		2.7422	3.5359	2.5966
F6	2.3542	1.3788	2.7801	3.5359	2.7422		2.2515	2.0298
F7	2.3542	1.3788	2.7801	2.7422	3.5359	2.2515		2.0298
H8	2.1391	1.0871	3.3038	2.5966	2.5966	2.0298	2.0298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.724	C1	C2	F7	108.724
C1	C2	H8	109.399	C2	C1	F3	112.213
C2	C1	F4	108.984	C2	C1	F5	108.984
F3	C1	F4	109.022	F3	C1	F5	109.022
F4	C1	F5	108.549	F6	C2	F7	109.469
F6	C2	H8	110.245	F7	C2	H8	110.245

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: wB97X-D/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	0.817
2	C	0.330
3	F	-0.274
4	F	-0.281
5	F	-0.281
6	F	-0.282
7	F	-0.282
8	H	0.254

	x	y	z	Total
	-1.619	-0.120	0.000	1.623
CHELPG
AIM
ESP

	x	y	z
x	2.773	0.134	0.000
y	0.134	2.591	0.000
z	0.000	0.000	2.992

<r²>	169.723
(<r²>)^1/2	13.028

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: wB97X-D/3-21G

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)