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	hartrees
Energy at 0K	-575.714545
Energy at 298.15K	-575.717778
HF Energy	-575.714545
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3206	9.01
2	A'	1458	1458	3.04
3	A'	1333	1333	118.91
4	A'	1202	1202	191.28
5	A'	1112	1112	95.14
6	A'	860	860	61.62
7	A'	687	687	34.99
8	A'	543	543	23.09
9	A'	487	487	13.82
10	A'	349	349	0.07
11	A'	242	242	5.63
12	A"	1393	1393	5.82
13	A"	1224	1224	303.84
14	A"	1142	1142	79.44
15	A"	559	559	1.49
16	A"	393	393	2.60
17	A"	205	205	4.02
18	A"	68	68	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.593	0.000
C2	-0.616	0.738	0.000
F3	1.480	-0.436	0.000
F4	-0.240	-1.316	1.114
F5	-0.240	-1.316	-1.114
F6	-0.240	1.452	-1.131
F7	-0.240	1.452	1.131
H8	-1.694	0.597	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5206	1.3686	1.3765	1.3765	2.3645	2.3645	2.1695
C2	1.5206		2.4016	2.3668	2.3668	1.3891	1.3891	1.0875
F3	1.3686	2.4016		2.2304	2.2304	2.7932	2.7932	3.3374
F4	1.3765	2.3668	2.2304		2.2286	3.5643	2.7684	2.6487
F5	1.3765	2.3668	2.2304	2.2286		2.7684	3.5643	2.6487
F6	2.3645	1.3891	2.7932	3.5643	2.7684		2.2616	2.0304
F7	2.3645	1.3891	2.7932	2.7684	3.5643	2.2616		2.0304
H8	2.1695	1.0875	3.3374	2.6487	2.6487	2.0304	2.0304

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.621	C1	C2	F7	108.621
C1	C2	H8	111.496	C2	C1	F3	112.347
C2	C1	F4	109.465	C2	C1	F5	109.465
F3	C1	F4	108.683	F3	C1	F5	108.683
F4	C1	F5	108.101	F6	C2	F7	108.986
F6	C2	H8	109.536	F7	C2	H8	109.536

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: wB97X-D/6-31G

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	0.764
2	C	0.390
3	F	-0.259
4	F	-0.270
5	F	-0.270
6	F	-0.289
7	F	-0.289
8	H	0.225

	x	y	z	Total
	-1.937	-0.073	0.000	1.938
CHELPG
AIM
ESP

	x	y	z
x	3.047	0.158	0.000
y	0.158	2.952	0.000
z	0.000	0.000	3.445

<r²>	172.568
(<r²>)^1/2	13.137

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)