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	hartrees
Energy at 0K	-576.185856
Energy at 298.15K	-576.189192
HF Energy	-576.185856
Nuclear repulsion energy	358.365990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3010	26.70
2	A'	1444	1396	0.28
3	A'	1306	1262	162.27
4	A'	1187	1147	208.83
5	A'	1136	1097	158.55
6	A'	863	833	52.98
7	A'	718	694	34.71
8	A'	574	554	14.19
9	A'	516	499	7.68
10	A'	358	346	0.06
11	A'	242	234	4.16
12	A"	1397	1350	11.68
13	A"	1203	1163	395.25
14	A"	1134	1096	113.04
15	A"	577	557	0.53
16	A"	412	398	0.97
17	A"	209	202	2.85
18	A"	66	64	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.603	0.000
C2	-0.603	0.752	0.000
F3	1.448	-0.454	0.000
F4	-0.235	-1.304	1.089
F5	-0.235	-1.304	-1.089
F6	-0.235	1.447	-1.102
F7	-0.235	1.447	1.102
H8	-1.686	0.617	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5359	1.3355	1.3425	1.3425	2.3540	2.3540	2.1804
C2	1.5359		2.3788	2.3548	2.3548	1.3537	1.3537	1.0921
F3	1.3355	2.3788		2.1768	2.1768	2.7672	2.7672	3.3122
F4	1.3425	2.3548	2.1768		2.1771	3.5159	2.7501	2.6420
F5	1.3425	2.3548	2.1768	2.1771		2.7501	3.5159	2.6420
F6	2.3540	1.3537	2.7672	3.5159	2.7501		2.2042	2.0026
F7	2.3540	1.3537	2.7672	2.7501	3.5159	2.2042		2.0026
H8	2.1804	1.0921	3.3122	2.6420	2.6420	2.0026	2.0026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.940	C1	C2	F7	108.940
C1	C2	H8	110.998	C2	C1	F3	111.692
C2	C1	F4	109.607	C2	C1	F5	109.607
F3	C1	F4	108.754	F3	C1	F5	108.754
F4	C1	F5	108.358	F6	C2	F7	109.005
F6	C2	H8	109.463	F7	C2	H8	109.463

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B3LYPultrafine/6-311G*

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	0.581
2	C	0.206
3	F	-0.184
4	F	-0.195
5	F	-0.195
6	F	-0.212
7	F	-0.212
8	H	0.212

	x	y	z	Total
	-1.511	-0.072	0.000	1.513
CHELPG
AIM
ESP

	x	y	z
x	3.418	0.050	0.000
y	0.050	3.390	0.000
z	0.000	0.000	3.591

<r²>	168.330
(<r²>)^1/2	12.974

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)