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	hartrees
Energy at 0K	-567.782653
Energy at 298.15K	-567.785037
HF Energy	-567.782653
Nuclear repulsion energy	340.136530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	2804	22.49
2	A'	1405	1254	47.08
3	A'	1270	1133	78.24
4	A'	1160	1035	10.49
5	A'	1133	1011	96.48
6	A'	797	711	4.29
7	A'	653	583	21.33
8	A'	520	464	12.29
9	A'	449	401	5.31
10	A'	299	267	0.09
11	A'	190	170	0.96
12	A"	1433	1278	13.35
13	A"	1293	1154	117.82
14	A"	1213	1082	41.92
15	A"	512	457	1.18
16	A"	351	313	0.91
17	A"	153	136	0.63
18	A"	19	17	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.129	-0.661	0.000
C2	-0.624	0.829	0.000
F3	1.522	-0.512	0.000
F4	-0.250	-1.384	1.140
F5	-0.250	-1.384	-1.140
F6	-0.250	1.548	-1.144
F7	-0.250	1.548	1.144
H8	-1.743	0.648	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.6699	1.4008	1.4021	1.4021	2.5163	2.5163	2.2840
C2	1.6699		2.5309	2.5179	2.5179	1.4016	1.4016	1.1336
F3	1.4008	2.5309		2.2800	2.2800	2.9482	2.9482	3.4648
F4	1.4021	2.5179	2.2800		2.2800	3.7167	2.9323	2.7672
F5	1.4021	2.5179	2.2800	2.2800		2.9323	3.7167	2.7672
F6	2.5163	1.4016	2.9482	3.7167	2.9323		2.2873	2.0853
F7	2.5163	1.4016	2.9482	2.9323	3.7167	2.2873		2.0853
H8	2.2840	1.1336	3.4648	2.7672	2.7672	2.0853	2.0853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.709	C1	C2	F7	109.709
C1	C2	H8	107.574	C2	C1	F3	110.711
C2	C1	F4	109.787	C2	C1	F5	109.787
F3	C1	F4	108.865	F3	C1	F5	108.865
F4	C1	F5	108.789	F6	C2	F7	109.362
F6	C2	H8	110.233	F7	C2	H8	110.233

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B3LYP/STO-3G

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	0.265
2	C	0.114
3	F	-0.090
4	F	-0.093
5	F	-0.093
6	F	-0.088
7	F	-0.088
8	H	0.073

	x	y	z	Total
	-0.787	-0.019	0.000	0.788
CHELPG
AIM
ESP

	x	y	z
x	2.140	0.010	0.000
y	0.010	2.414	0.000
z	0.000	0.000	2.449

<r²>	182.588
(<r²>)^1/2	13.513

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)