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	hartrees
Energy at 0K	-576.009232
Energy at 298.15K	-576.012556
HF Energy	-576.009232
Nuclear repulsion energy	358.374958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	2978	29.25
2	A'	1457	1399	0.33
3	A'	1328	1276	161.52
4	A'	1217	1170	189.11
5	A'	1154	1109	119.74
6	A'	873	839	46.27
7	A'	719	691	31.30
8	A'	569	547	14.18
9	A'	512	492	7.05
10	A'	356	342	0.03
11	A'	239	229	3.47
12	A"	1406	1351	15.56
13	A"	1246	1197	339.70
14	A"	1169	1124	104.39
15	A"	578	555	0.63
16	A"	409	393	1.00
17	A"	205	197	2.25
18	A"	65	62	0.71

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	-1.303	1.091
F5	-0.234	-1.303	-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		1.5334	1.3376	1.3438	1.3438	2.3493	2.3493	2.1768
C2	1.5334		2.3744	2.3536	2.3536	1.3550	1.3550	1.0951
F3	1.3376	2.3744		2.1809	2.1809	2.7571	2.7571	3.3097
F4	1.3438	2.3536	2.1809		2.1813	3.5141	2.7441	2.6379
F5	1.3438	2.3536	2.1809	2.1813		2.7441	3.5141	2.6379
F6	2.3493	1.3550	2.7571	3.5141	2.7441		2.2091	2.0095
F7	2.3493	1.3550	2.7571	2.7441	3.5141	2.2091		2.0095
H8	2.1768	1.0951	3.3097	2.6379	2.6379	2.0095	2.0095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.696	C1	C2	F7	108.696
C1	C2	H8	110.713	C2	C1	F3	111.405
C2	C1	F4	109.596	C2	C1	F5	109.596
F3	C1	F4	108.843	F3	C1	F5	108.843
F4	C1	F5	108.502	F6	C2	F7	109.211
F6	C2	H8	109.746	F7	C2	H8	109.746

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B3LYPultrafine/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	-0.246
4	F	-0.253
5	F	-0.253
6	F	-0.267
7	F	-0.267
8	H	0.112

	x	y	z	Total
	-1.361	-0.065	0.000	1.363
CHELPG
AIM
ESP

	x	y	z
x	3.514	0.020	0.000
y	0.020	3.491	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: B3LYPultrafine/6-31G**

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)