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	hartrees
Energy at 0K	-576.045380
Energy at 298.15K	-576.048687
HF Energy	-576.045380
Nuclear repulsion energy	357.970080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	2994	27.35
2	A'	1434	1391	1.77
3	A'	1309	1270	174.65
4	A'	1195	1159	206.62
5	A'	1137	1102	133.01
6	A'	860	834	47.64
7	A'	713	692	33.19
8	A'	571	554	13.69
9	A'	514	498	7.57
10	A'	356	346	0.04
11	A'	237	230	3.91
12	A"	1363	1322	15.88
13	A"	1222	1185	383.12
14	A"	1147	1112	104.09
15	A"	574	557	0.61
16	A"	408	395	0.94
17	A"	202	196	2.69
18	A"	58	56	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.602	0.000
C2	-0.603	0.752	0.000
F3	1.450	-0.453	0.000
F4	-0.235	-1.305	1.090
F5	-0.235	-1.305	-1.090
F6	-0.235	1.448	-1.103
F7	-0.235	1.448	1.103
H8	-1.696	0.606	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5350	1.3380	1.3444	1.3444	2.3547	2.3547	2.1813
C2	1.5350		2.3808	2.3561	2.3561	1.3553	1.3553	1.1023
F3	1.3380	2.3808		2.1798	2.1798	2.7694	2.7694	3.3195
F4	1.3444	2.3561	2.1798		2.1798	3.5190	2.7523	2.6404
F5	1.3444	2.3561	2.1798	2.1798		2.7523	3.5190	2.6404
F6	2.3547	1.3553	2.7694	3.5190	2.7523		2.2058	2.0150
F7	2.3547	1.3553	2.7694	2.7523	3.5190	2.2058		2.0150
H8	2.1813	1.1023	3.3195	2.6404	2.6404	2.0150	2.0150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.957	C1	C2	F7	108.957
C1	C2	H8	110.531	C2	C1	F3	111.745
C2	C1	F4	109.644	C2	C1	F5	109.644
F3	C1	F4	108.706	F3	C1	F5	108.706
F4	C1	F5	108.325	F6	C2	F7	108.929
F6	C2	H8	109.718	F7	C2	H8	109.718

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B3LYP/cc-pVDZ

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	0.426
2	C	0.365
3	F	-0.146
4	F	-0.157
5	F	-0.157
6	F	-0.182
7	F	-0.182
8	H	0.032

	x	y	z	Total
	-1.411	-0.055	0.000	1.412
CHELPG
AIM
ESP

	x	y	z
x	3.360	0.046	0.000
y	0.046	3.303	0.000
z	0.000	0.000	3.473

<r²>	168.241
(<r²>)^1/2	12.971

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)