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	hartrees
Energy at 0K	-575.973211
Energy at 298.15K	-575.976463
HF Energy	-575.973211
Nuclear repulsion energy	355.878667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3029	2983	21.34
2	A'	1381	1360	2.05
3	A'	1245	1226	130.57
4	A'	1127	1110	168.75
5	A'	1092	1076	182.94
6	A'	827	814	47.34
7	A'	697	686	29.57
8	A'	557	549	11.49
9	A'	501	493	4.83
10	A'	348	342	0.05
11	A'	239	235	2.96
12	A"	1331	1310	4.01
13	A"	1132	1115	403.43
14	A"	1072	1056	97.59
15	A"	558	549	0.12
16	A"	398	392	0.49
17	A"	208	205	1.78
18	A"	73	72	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.124	-0.610	0.000
C2	-0.604	0.761	0.000
F3	1.459	-0.467	0.000
F4	-0.238	-1.313	1.094
F5	-0.238	-1.313	-1.094
F6	-0.238	1.462	-1.107
F7	-0.238	1.462	1.107
H8	-1.691	0.621	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5525	1.3424	1.3501	1.3501	2.3766	2.3766	2.1936
C2	1.5525		2.4010	2.3732	2.3732	1.3603	1.3603	1.0963
F3	1.3424	2.4010		2.1894	2.1894	2.7973	2.7973	3.3330
F4	1.3501	2.3732	2.1894		2.1887	3.5416	2.7744	2.6548
F5	1.3501	2.3732	2.1894	2.1887		2.7744	3.5416	2.6548
F6	2.3766	1.3603	2.7973	3.5416	2.7744		2.2141	2.0113
F7	2.3766	1.3603	2.7973	2.7744	3.5416	2.2141		2.0113
H8	2.1936	1.0963	3.3330	2.6548	2.6548	2.0113	2.0113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.178	C1	C2	F7	109.178
C1	C2	H8	110.631	C2	C1	F3	111.863
C2	C1	F4	109.494	C2	C1	F5	109.494
F3	C1	F4	108.807	F3	C1	F5	108.807
F4	C1	F5	108.303	F6	C2	F7	108.939
F6	C2	H8	109.444	F7	C2	H8	109.444

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B97D3/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	1.085
2	C	0.465
3	F	-0.335
4	F	-0.341
5	F	-0.341
6	F	-0.362
7	F	-0.362
8	H	0.191

	x	y	z	Total
	-1.451	-0.057	0.000	1.452
CHELPG
AIM
ESP

	x	y	z
x	4.805	-0.013	0.000
y	-0.013	5.059	0.000
z	0.000	0.000	5.065

<r²>	170.765
(<r²>)^1/2	13.068

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)