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	hartrees
Energy at 0K	-576.009209
Energy at 298.15K	-576.012523
HF Energy	-576.009209
Nuclear repulsion energy	358.368649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	2979	29.21
2	A'	1457	1399	0.31
3	A'	1328	1276	161.44
4	A'	1217	1169	188.75
5	A'	1153	1108	120.22
6	A'	873	839	46.23
7	A'	719	691	31.39
8	A'	569	547	14.16
9	A'	512	492	7.07
10	A'	357	343	0.03
11	A'	239	230	3.48
12	A"	1406	1351	15.51
13	A"	1246	1197	339.85
14	A"	1169	1123	104.40
15	A"	577	554	0.63
16	A"	409	393	1.00
17	A"	203	195	2.25
18	A"	61	58	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.602	0.000
C2	-0.605	0.750	0.000
F3	1.448	-0.444	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	-1.691	0.607	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5333	1.3377	1.3439	1.3439	2.3493	2.3493	2.1765
C2	1.5333		2.3749	2.3531	2.3531	1.3550	1.3550	1.0951
F3	1.3377	2.3749		2.1810	2.1810	2.7579	2.7579	3.3100
F4	1.3439	2.3531	2.1810		2.1815	3.5138	2.7436	2.6371
F5	1.3439	2.3531	2.1810	2.1815		2.7436	3.5138	2.6371
F6	2.3493	1.3550	2.7579	3.5138	2.7436		2.2095	2.0095
F7	2.3493	1.3550	2.7579	2.7436	3.5138	2.2095		2.0095
H8	2.1765	1.0951	3.3100	2.6371	2.6371	2.0095	2.0095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.697	C1	C2	F7	108.697
C1	C2	H8	110.703	C2	C1	F3	111.448
C2	C1	F4	109.568	C2	C1	F5	109.568
F3	C1	F4	108.845	F3	C1	F5	108.845
F4	C1	F5	108.512	F6	C2	F7	109.228
F6	C2	H8	109.743	F7	C2	H8	109.743

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	0.748
2	C	0.425
3	F	-0.245
4	F	-0.253
5	F	-0.253
6	F	-0.267
7	F	-0.267
8	H	0.112

	x	y	z	Total
	-1.360	-0.066	0.000	1.361
CHELPG
AIM
ESP

	x	y	z
x	3.514	0.019	0.000
y	0.019	3.490	0.000
z	0.000	0.000	3.608

<r²>	167.442
(<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)