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	hartrees
Energy at 0K	-575.896637
Energy at 298.15K	-575.899852
HF Energy	-575.896637
Nuclear repulsion energy	355.920621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3047	3047	35.34
2	A'	1399	1399	0.95
3	A'	1259	1259	153.97
4	A'	1139	1139	194.74
5	A'	1097	1097	179.65
6	A'	830	830	55.07
7	A'	697	697	30.67
8	A'	559	559	12.03
9	A'	502	502	5.78
10	A'	349	349	0.05
11	A'	238	238	3.66
12	A"	1364	1364	10.97
13	A"	1149	1149	409.39
14	A"	1086	1086	105.52
15	A"	558	558	0.20
16	A"	399	399	0.67
17	A"	205	205	2.52
18	A"	62	62	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.124	-0.607	0.000
C2	-0.604	0.759	0.000
F3	1.460	-0.464	0.000
F4	-0.238	-1.311	1.096
F5	-0.238	-1.311	-1.096
F6	-0.238	1.458	-1.109
F7	-0.238	1.458	1.109
H8	-1.692	0.621	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5476	1.3439	1.3516	1.3516	2.3721	2.3721	2.1924
C2	1.5476		2.3984	2.3702	2.3702	1.3613	1.3613	1.0972
F3	1.3439	2.3984		2.1914	2.1914	2.7939	2.7939	3.3335
F4	1.3516	2.3702	2.1914		2.1914	3.5396	2.7691	2.6547
F5	1.3516	2.3702	2.1914	2.1914		2.7691	3.5396	2.6547
F6	2.3721	1.3613	2.7939	3.5396	2.7691		2.2182	2.0113
F7	2.3721	1.3613	2.7939	2.7691	3.5396	2.2182		2.0113
H8	2.1924	1.0972	3.3335	2.6547	2.6547	2.0113	2.0113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.100	C1	C2	F7	109.100
C1	C2	H8	110.832	C2	C1	F3	111.900
C2	C1	F4	109.494	C2	C1	F5	109.494
F3	C1	F4	108.777	F3	C1	F5	108.777
F4	C1	F5	108.328	F6	C2	F7	109.131
F6	C2	H8	109.326	F7	C2	H8	109.326

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B97D3/6-311G*

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	0.562
2	C	0.199
3	F	-0.177
4	F	-0.189
5	F	-0.189
6	F	-0.203
7	F	-0.203
8	H	0.199

	x	y	z	Total
	-1.422	-0.067	0.000	1.423
CHELPG
AIM
ESP

	x	y	z
x	3.557	0.043	0.000
y	0.043	3.555	0.000
z	0.000	0.000	3.751

<r²>	170.246
(<r²>)^1/2	13.048

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)