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	hartrees
Energy at 0K	-575.708731
Energy at 298.15K	-575.711935
HF Energy	-575.708731
Nuclear repulsion energy	355.769473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3002	2969	17.35
2	A'	1365	1349	1.14
3	A'	1240	1226	131.70
4	A'	1124	1112	176.36
5	A'	1094	1081	152.85
6	A'	828	819	42.24
7	A'	692	685	29.56
8	A'	553	547	12.15
9	A'	496	490	5.05
10	A'	344	340	0.03
11	A'	232	229	2.94
12	A"	1307	1292	3.59
13	A"	1135	1123	402.72
14	A"	1075	1063	81.71
15	A"	554	547	0.16
16	A"	394	389	0.55
17	A"	201	199	1.68
18	A"	69	69	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-0.608	0.000
C2	-0.606	0.758	0.000
F3	1.459	-0.460	0.000
F4	-0.237	-1.313	1.096
F5	-0.237	-1.313	-1.096
F6	-0.237	1.459	-1.108
F7	-0.237	1.459	1.108
H8	-1.699	0.619	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5484	1.3448	1.3521	1.3521	2.3727	2.3727	2.1962
C2	1.5484		2.3976	2.3725	2.3725	1.3623	1.3623	1.1015
F3	1.3448	2.3976		2.1924	2.1924	2.7902	2.7902	3.3371
F4	1.3521	2.3725	2.1924		2.1922	3.5418	2.7722	2.6593
F5	1.3521	2.3725	2.1924	2.1922		2.7722	3.5418	2.6593
F6	2.3727	1.3623	2.7902	3.5418	2.7722		2.2166	2.0179
F7	2.3727	1.3623	2.7902	2.7722	3.5418	2.2166		2.0179
H8	2.1962	1.1015	3.3371	2.6593	2.6593	2.0179	2.0179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.042	C1	C2	F7	109.042
C1	C2	H8	110.814	C2	C1	F3	111.741
C2	C1	F4	109.576	C2	C1	F5	109.576
F3	C1	F4	108.774	F3	C1	F5	108.774
F4	C1	F5	108.329	F6	C2	F7	108.886
F6	C2	H8	109.513	F7	C2	H8	109.513

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: PBEPBEultrafine/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	0.989
2	C	0.322
3	F	-0.299
4	F	-0.307
5	F	-0.307
6	F	-0.326
7	F	-0.326
8	H	0.255

	x	y	z	Total
	-1.451	-0.052	0.000	1.452
CHELPG
AIM
ESP

	x	y	z
x	4.898	-0.009	0.000
y	-0.009	5.153	0.000
z	0.000	0.000	5.169

<r²>	170.860
(<r²>)^1/2	13.071

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)