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	hartrees
Energy at 0K	-575.761719
Energy at 298.15K	-575.764919
HF Energy	-575.761719
Nuclear repulsion energy	355.490897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3020	2994	35.20
2	A'	1385	1373	0.11
3	A'	1263	1252	167.01
4	A'	1149	1139	198.40
5	A'	1098	1089	150.66
6	A'	828	821	49.77
7	A'	693	687	29.22
8	A'	556	551	11.65
9	A'	500	495	5.77
10	A'	347	344	0.04
11	A'	234	232	3.39
12	A"	1329	1318	14.44
13	A"	1168	1158	395.50
14	A"	1099	1090	98.63
15	A"	556	551	0.27
16	A"	396	392	0.66
17	A"	200	198	2.36
18	A"	59	59	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-0.607	0.000
C2	-0.605	0.758	0.000
F3	1.462	-0.462	0.000
F4	-0.238	-1.313	1.097
F5	-0.238	-1.313	-1.097
F6	-0.238	1.459	-1.110
F7	-0.238	1.459	1.110
H8	-1.702	0.610	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5468	1.3466	1.3537	1.3537	2.3729	2.3729	2.1934
C2	1.5468		2.4001	2.3720	2.3720	1.3631	1.3631	1.1070
F3	1.3466	2.4001		2.1947	2.1947	2.7954	2.7954	3.3406
F4	1.3537	2.3720	2.1947		2.1944	3.5433	2.7719	2.6540
F5	1.3537	2.3720	2.1947	2.1944		2.7719	3.5433	2.6540
F6	2.3729	1.3631	2.7954	3.5433	2.7719		2.2200	2.0238
F7	2.3729	1.3631	2.7954	2.7719	3.5433	2.2200		2.0238
H8	2.1934	1.1070	3.3406	2.6540	2.6540	2.0238	2.0238

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.104	C1	C2	F7	109.104
C1	C2	H8	110.384	C2	C1	F3	111.912
C2	C1	F4	109.553	C2	C1	F5	109.553
F3	C1	F4	108.728	F3	C1	F5	108.728
F4	C1	F5	108.292	F6	C2	F7	109.039
F6	C2	H8	109.593	F7	C2	H8	109.593

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B97D3/cc-pVDZ

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	0.417
2	C	0.358
3	F	-0.143
4	F	-0.154
5	F	-0.154
6	F	-0.177
7	F	-0.177
8	H	0.030

	x	y	z	Total
	-1.329	-0.052	0.000	1.330
CHELPG
AIM
ESP

	x	y	z
x	3.489	0.036	0.000
y	0.036	3.463	0.000
z	0.000	0.000	3.622

<r²>	170.223
(<r²>)^1/2	13.047

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B97D3/cc-pVDZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)