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	hartrees
Energy at 0K	-576.123952
Energy at 298.15K	-576.127375
HF Energy	-576.123952
Nuclear repulsion energy	360.432339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	2979	16.65
2	A'	1450	1389	1.12
3	A'	1320	1265	162.03
4	A'	1211	1160	182.53
5	A'	1162	1114	146.39
6	A'	877	840	40.89
7	A'	732	702	34.34
8	A'	584	559	14.25
9	A'	524	502	6.99
10	A'	362	347	0.05
11	A'	242	232	3.38
12	A"	1377	1319	6.60
13	A"	1233	1181	395.27
14	A"	1166	1117	98.98
15	A"	587	562	0.51
16	A"	417	399	0.83
17	A"	209	200	1.92
18	A"	74	71	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.604	0.000
C2	-0.599	0.753	0.000
F3	1.439	-0.457	0.000
F4	-0.233	-1.297	1.081
F5	-0.233	-1.297	-1.081
F6	-0.233	1.442	-1.093
F7	-0.233	1.442	1.093
H8	-1.681	0.611	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5361	1.3257	1.3319	1.3319	2.3469	2.3469	2.1742
C2	1.5361		2.3697	2.3460	2.3460	1.3429	1.3429	1.0917
F3	1.3257	2.3697		2.1610	2.1610	2.7564	2.7564	3.2980
F4	1.3319	2.3460	2.1610		2.1611	3.4970	2.7396	2.6282
F5	1.3319	2.3460	2.1610	2.1611		2.7396	3.4970	2.6282
F6	2.3469	1.3429	2.7564	3.4970	2.7396		2.1856	1.9953
F7	2.3469	1.3429	2.7564	2.7396	3.4970	2.1856		1.9953
H8	2.1742	1.0917	3.2980	2.6282	2.6282	1.9953	1.9953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.026	C1	C2	F7	109.026
C1	C2	H8	110.525	C2	C1	F3	111.587
C2	C1	F4	109.562	C2	C1	F5	109.562
F3	C1	F4	108.811	F3	C1	F5	108.811
F4	C1	F5	108.449	F6	C2	F7	108.927
F6	C2	H8	109.654	F7	C2	H8	109.654

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	1.088
2	C	0.411
3	F	-0.336
4	F	-0.342
5	F	-0.342
6	F	-0.365
7	F	-0.365
8	H	0.251

	x	y	z	Total
	-1.511	-0.059	0.000	1.512
CHELPG
AIM
ESP

	x	y	z
x	4.503	-0.007	0.000
y	-0.007	4.709	0.000
z	0.000	0.000	4.719

<r²>	166.936
(<r²>)^1/2	12.920

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)