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	hartrees
Energy at 0K	-576.007777
Energy at 298.15K	-576.011075
HF Energy	-576.007777
Nuclear repulsion energy	358.364040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2993	30.67
2	A'	1462	1404	0.10
3	A'	1331	1278	159.00
4	A'	1218	1170	192.35
5	A'	1153	1107	120.10
6	A'	874	840	46.86
7	A'	719	691	31.23
8	A'	569	547	14.20
9	A'	512	492	7.04
10	A'	357	342	0.03
11	A'	239	230	3.48
12	A"	1415	1358	17.62
13	A"	1246	1196	340.26
14	A"	1169	1123	103.85
15	A"	577	554	0.63
16	A"	409	393	1.00
17	A"	203	195	2.26
18	A"	61	59	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.602	0.000
C2	-0.604	0.750	0.000
F3	1.448	-0.445	0.000
F4	-0.234	-1.302	1.091
F5	-0.234	-1.302	-1.091
F6	-0.234	1.441	-1.105
F7	-0.234	1.441	1.105
H8	-1.690	0.609	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5333	1.3376	1.3439	1.3439	2.3495	2.3495	2.1773
C2	1.5333		2.3748	2.3531	2.3531	1.3550	1.3550	1.0945
F3	1.3376	2.3748		2.1810	2.1810	2.7583	2.7583	3.3102
F4	1.3439	2.3531	2.1810		2.1816	3.5139	2.7434	2.6382
F5	1.3439	2.3531	2.1810	2.1816		2.7434	3.5139	2.6382
F6	2.3495	1.3550	2.7583	3.5139	2.7434		2.2099	2.0079
F7	2.3495	1.3550	2.7583	2.7434	3.5139	2.2099		2.0079
H8	2.1773	1.0945	3.3102	2.6382	2.6382	2.0079	2.0079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.710	C1	C2	F7	108.710
C1	C2	H8	110.798	C2	C1	F3	111.443
C2	C1	F4	109.564	C2	C1	F5	109.564
F3	C1	F4	108.850	F3	C1	F5	108.850
F4	C1	F5	108.516	F6	C2	F7	109.270
F6	C2	H8	109.661	F7	C2	H8	109.661

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B3LYP/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	0.754
2	C	0.373
3	F	-0.246
4	F	-0.253
5	F	-0.253
6	F	-0.264
7	F	-0.264
8	H	0.152

	x	y	z	Total
	-1.356	-0.067	0.000	1.358
CHELPG
AIM
ESP

	x	y	z
x	3.501	0.021	0.000
y	0.021	3.477	0.000
z	0.000	0.000	3.600

<r²>	167.456
(<r²>)^1/2	12.940

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)