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	hartrees
Energy at 0K	-575.606601
Energy at 298.15K	-575.609943
HF Energy	-575.233792
Nuclear repulsion energy	357.656917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3024	12.59
2	A'	1459	1390	0.46
3	A'	1321	1258	150.75
4	A'	1197	1140	205.36
5	A'	1137	1083	149.60
6	A'	868	827	53.47
7	A'	715	681	33.74
8	A'	568	541	15.64
9	A'	510	486	8.20
10	A'	358	341	0.05
11	A'	244	232	4.06
12	A"	1386	1320	9.20
13	A"	1213	1155	399.84
14	A"	1141	1087	113.93
15	A"	574	547	0.61
16	A"	409	390	1.06
17	A"	210	200	2.45
18	A"	73	70	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.601	0.000
C2	-0.608	0.749	0.000
F3	1.451	-0.447	0.000
F4	-0.234	-1.306	1.092
F5	-0.234	-1.306	-1.092
F6	-0.234	1.446	-1.106
F7	-0.234	1.446	1.106
H8	-1.690	0.617	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5342	1.3393	1.3471	1.3471	2.3536	2.3536	2.1823
C2	1.5342		2.3810	2.3567	2.3567	1.3596	1.3596	1.0901
F3	1.3393	2.3810		2.1840	2.1840	2.7649	2.7649	3.3163
F4	1.3471	2.3567	2.1840		2.1840	3.5217	2.7518	2.6474
F5	1.3471	2.3567	2.1840	2.1840		2.7518	3.5217	2.6474
F6	2.3536	1.3596	2.7649	3.5217	2.7518		2.2115	2.0075
F7	2.3536	1.3596	2.7649	2.7518	3.5217	2.2115		2.0075
H8	2.1823	1.0901	3.3163	2.6474	2.6474	2.0075	2.0075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.697	C1	C2	F7	108.697
C1	C2	H8	111.401	C2	C1	F3	111.736
C2	C1	F4	109.583	C2	C1	F5	109.583
F3	C1	F4	108.778	F3	C1	F5	108.778
F4	C1	F5	108.314	F6	C2	F7	108.837
F6	C2	H8	109.581	F7	C2	H8	109.581

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B2PLYP/6-31+G**

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	0.866
2	C	0.511
3	F	-0.307
4	F	-0.309
5	F	-0.309
6	F	-0.306
7	F	-0.306
8	H	0.161

	x	y	z	Total
	-1.684	-0.079	0.000	1.685
CHELPG
AIM
ESP

	x	y	z
x	4.206	0.056	0.000
y	0.056	4.327	0.000
z	0.000	0.000	4.498

<r²>	169.301
(<r²>)^1/2	13.012

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)