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	hartrees
Energy at 0K	-567.261961
Energy at 298.15K	-567.264197
HF Energy	-567.261961
Nuclear repulsion energy	337.717788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3020	2759	37.25
2	A'	1357	1240	55.91
3	A'	1230	1124	84.78
4	A'	1128	1031	20.92
5	A'	1084	990	90.85
6	A'	760	694	2.86
7	A'	637	582	18.89
8	A'	509	465	10.13
9	A'	437	399	3.57
10	A'	285	260	0.11
11	A'	180	164	0.61
12	A"	1394	1274	16.95
13	A"	1256	1148	135.75
14	A"	1180	1078	47.58
15	A"	495	453	0.70
16	A"	336	307	0.58
17	A"	144	132	0.39
18	A"	18	16	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.133	-0.670	0.000
C2	-0.625	0.843	0.000
F3	1.534	-0.525	0.000
F4	-0.253	-1.394	1.147
F5	-0.253	-1.394	-1.147
F6	-0.253	1.562	-1.150
F7	-0.253	1.562	1.150
H8	-1.753	0.656	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.6921	1.4088	1.4103	1.4103	2.5403	2.5403	2.3057
C2	1.6921		2.5557	2.5411	2.5411	1.4064	1.4064	1.1432
F3	1.4088	2.5557		2.2945	2.2945	2.9780	2.9780	3.4929
F4	1.4103	2.5411	2.2945		2.2950	3.7435	2.9558	2.7877
F5	1.4103	2.5411	2.2945	2.2950		2.9558	3.7435	2.7877
F6	2.5403	1.4064	2.9780	3.7435	2.9558		2.2994	2.0960
F7	2.5403	1.4064	2.9780	2.9558	3.7435	2.2994		2.0960
H8	2.3057	1.1432	3.4929	2.7877	2.7877	2.0960	2.0960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.794	C1	C2	F7	109.794
C1	C2	H8	107.232	C2	C1	F3	110.679
C2	C1	F4	109.651	C2	C1	F5	109.651
F3	C1	F4	108.962	F3	C1	F5	108.962
F4	C1	F5	108.906	F6	C2	F7	109.666
F6	C2	H8	110.161	F7	C2	H8	110.161

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: PBEPBE/STO-3G

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	0.209
2	C	0.077
3	F	-0.071
4	F	-0.073
5	F	-0.073
6	F	-0.069
7	F	-0.069
8	H	0.068

	x	y	z	Total
	-0.642	-0.016	0.000	0.642
CHELPG
AIM
ESP

	x	y	z
x	2.227	-0.004	0.000
y	-0.004	2.578	0.000
z	0.000	0.000	2.583

<r²>	184.944
(<r²>)^1/2	13.599

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)