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	hartrees
Energy at 0K	-576.260261
Energy at 298.15K	-576.263634
HF Energy	-576.260261
Nuclear repulsion energy	357.979021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	2993	17.24
2	A'	1430	1381	1.23
3	A'	1294	1249	156.88
4	A'	1180	1139	193.42
5	A'	1132	1093	176.46
6	A'	858	828	50.83
7	A'	721	696	35.54
8	A'	576	556	14.33
9	A'	519	501	7.66
10	A'	359	346	0.06
11	A'	246	237	4.22
12	A"	1385	1337	6.82
13	A"	1191	1150	397.85
14	A"	1125	1086	122.66
15	A"	578	558	0.43
16	A"	412	398	0.95
17	A"	214	206	2.92
18	A"	70	68	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-0.607	0.000
C2	-0.602	0.756	0.000
F3	1.449	-0.461	0.000
F4	-0.236	-1.306	1.088
F5	-0.236	-1.306	-1.088
F6	-0.236	1.452	-1.101
F7	-0.236	1.452	1.101
H8	-1.685	0.616	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5437	1.3347	1.3420	1.3420	2.3618	2.3618	2.1826
C2	1.5437		2.3855	2.3601	2.3601	1.3533	1.3533	1.0918
F3	1.3347	2.3855		2.1763	2.1763	2.7765	2.7765	3.3143
F4	1.3420	2.3601	2.1763		2.1763	3.5209	2.7573	2.6418
F5	1.3420	2.3601	2.1763	2.1763		2.7573	3.5209	2.6418
F6	2.3618	1.3533	2.7765	3.5209	2.7573		2.2029	2.0032
F7	2.3618	1.3533	2.7765	2.7573	3.5209	2.2029		2.0032
H8	2.1826	1.0918	3.3143	2.6418	2.6418	2.0032	2.0032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.046	C1	C2	F7	109.046
C1	C2	H8	110.648	C2	C1	F3	111.736
C2	C1	F4	109.541	C2	C1	F5	109.541
F3	C1	F4	108.796	F3	C1	F5	108.796
F4	C1	F5	108.363	F6	C2	F7	108.955
F6	C2	H8	109.559	F7	C2	H8	109.559

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B3LYP/TZVP

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	0.412
2	C	0.227
3	F	-0.135
4	F	-0.147
5	F	-0.147
6	F	-0.171
7	F	-0.171
8	H	0.131

	x	y	z	Total
	-1.628	-0.059	0.000	1.629
CHELPG
AIM
ESP

	x	y	z
x	3.864	0.056	0.000
y	0.056	3.937	0.000
z	0.000	0.000	4.109

<r²>	169.300
(<r²>)^1/2	13.012

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)