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	hartrees
Energy at 0K	-575.719661
Energy at 298.15K	-575.722869
HF Energy	-575.719661
Nuclear repulsion energy	355.846854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3032	3032	38.19
2	A'	1408	1408	0.40
3	A'	1280	1280	153.53
4	A'	1169	1169	180.50
5	A'	1115	1115	135.04
6	A'	841	841	47.95
7	A'	698	698	27.50
8	A'	554	554	12.19
9	A'	498	498	5.42
10	A'	347	347	0.02
11	A'	235	235	3.02
12	A"	1370	1370	14.36
13	A"	1191	1191	350.91
14	A"	1121	1121	99.70
15	A"	559	559	0.30
16	A"	397	397	0.72
17	A"	200	200	1.98
18	A"	62	62	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-0.606	0.000
C2	-0.606	0.756	0.000
F3	1.461	-0.454	0.000
F4	-0.238	-1.310	1.098
F5	-0.238	-1.310	-1.098
F6	-0.238	1.453	-1.112
F7	-0.238	1.453	1.112
H8	-1.696	0.611	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5451	1.3465	1.3533	1.3533	2.3678	2.3678	2.1885
C2	1.5451		2.3947	2.3689	2.3689	1.3629	1.3629	1.1000
F3	1.3465	2.3947		2.1962	2.1962	2.7850	2.7850	3.3314
F4	1.3533	2.3689	2.1962		2.1964	3.5383	2.7630	2.6501
F5	1.3533	2.3689	2.1962	2.1964		2.7630	3.5383	2.6501
F6	2.3678	1.3629	2.7850	3.5383	2.7630		2.2242	2.0182
F7	2.3678	1.3629	2.7850	2.7630	3.5383	2.2242		2.0182
H8	2.1885	1.1000	3.3314	2.6501	2.6501	2.0182	2.0182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.861	C1	C2	F7	108.861
C1	C2	H8	110.529	C2	C1	F3	111.639
C2	C1	F4	109.456	C2	C1	F5	109.456
F3	C1	F4	108.873	F3	C1	F5	108.873
F4	C1	F5	108.483	F6	C2	F7	109.370
F6	C2	H8	109.599	F7	C2	H8	109.599

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B97D3/6-31G**

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	0.723
2	C	0.400
3	F	-0.237
4	F	-0.245
5	F	-0.245
6	F	-0.256
7	F	-0.256
8	H	0.116

	x	y	z	Total
	-1.283	-0.064	0.000	1.284
CHELPG
AIM
ESP

	x	y	z
x	3.652	0.012	0.000
y	0.012	3.656	0.000
z	0.000	0.000	3.766

<r²>	169.453
(<r²>)^1/2	13.017

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B97D3/6-31G**

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)