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	hartrees
Energy at 0K	-575.695230
Energy at 298.15K	-575.698445
HF Energy	-575.695230
Nuclear repulsion energy	356.234651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2997	2976	23.03
2	A'	1372	1363	0.70
3	A'	1250	1241	140.29
4	A'	1136	1128	186.29
5	A'	1101	1093	132.04
6	A'	832	826	41.28
7	A'	695	691	29.32
8	A'	555	551	11.81
9	A'	498	495	5.22
10	A'	346	343	0.02
11	A'	231	230	3.09
12	A"	1316	1307	5.89
13	A"	1151	1143	389.26
14	A"	1089	1081	75.74
15	A"	557	553	0.21
16	A"	395	393	0.60
17	A"	200	199	1.92
18	A"	67	67	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.122	-0.607	0.000
C2	-0.606	0.756	0.000
F3	1.457	-0.455	0.000
F4	-0.236	-1.311	1.096
F5	-0.236	-1.311	-1.096
F6	-0.236	1.455	-1.108
F7	-0.236	1.455	1.108
H8	-1.698	0.614	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5450	1.3440	1.3510	1.3510	2.3676	2.3676	2.1917
C2	1.5450		2.3922	2.3690	2.3690	1.3608	1.3608	1.1019
F3	1.3440	2.3922		2.1913	2.1913	2.7827	2.7827	3.3318
F4	1.3510	2.3690	2.1913		2.1912	3.5366	2.7661	2.6544
F5	1.3510	2.3690	2.1913	2.1912		2.7661	3.5366	2.6544
F6	2.3676	1.3608	2.7827	3.5366	2.7661		2.2161	2.0177
F7	2.3676	1.3608	2.7827	2.7661	3.5366	2.2161		2.0177
H8	2.1917	1.1019	3.3318	2.6544	2.6544	2.0177	2.0177

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.968	C1	C2	F7	108.968
C1	C2	H8	110.684	C2	C1	F3	111.608
C2	C1	F4	109.591	C2	C1	F5	109.591
F3	C1	F4	108.804	F3	C1	F5	108.804
F4	C1	F5	108.380	F6	C2	F7	109.025
F6	C2	H8	109.584	F7	C2	H8	109.584

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	0.390
2	C	0.253
3	F	-0.122
4	F	-0.131
5	F	-0.131
6	F	-0.149
7	F	-0.149
8	H	0.040

	x	y	z	Total
	-1.362	-0.051	0.000	1.362
CHELPG
AIM
ESP

	x	y	z
x	4.130	0.012	0.000
y	0.012	4.249	0.000
z	0.000	0.000	4.334

<r²>	169.952
(<r²>)^1/2	13.037

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)