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	hartrees
Energy at 0K	-575.550002
Energy at 298.15K	-575.553359
HF Energy	-575.550002
Nuclear repulsion energy	360.044034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	2995	26.27
2	A'	1460	1404	6.03
3	A'	1333	1282	195.63
4	A'	1221	1174	207.90
5	A'	1161	1116	125.20
6	A'	877	843	44.84
7	A'	726	699	34.82
8	A'	580	558	14.46
9	A'	521	502	8.18
10	A'	361	347	0.04
11	A'	236	227	4.00
12	A"	1371	1319	19.84
13	A"	1258	1210	403.15
14	A"	1180	1135	96.96
15	A"	584	562	0.74
16	A"	414	398	1.03
17	A"	201	193	2.63
18	A"	58	56	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	-0.599	0.000
C2	-0.601	0.748	0.000
F3	1.441	-0.448	0.000
F4	-0.233	-1.297	1.084
F5	-0.233	-1.297	-1.084
F6	-0.233	1.438	-1.097
F7	-0.233	1.438	1.097
H8	-1.693	0.602	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5275	1.3305	1.3364	1.3364	2.3406	2.3406	2.1740
C2	1.5275		2.3661	2.3435	2.3435	1.3473	1.3473	1.1017
F3	1.3305	2.3661		2.1676	2.1676	2.7499	2.7499	3.3050
F4	1.3364	2.3435	2.1676		2.1680	3.4983	2.7354	2.6291
F5	1.3364	2.3435	2.1676	2.1680		2.7354	3.4983	2.6291
F6	2.3406	1.3473	2.7499	3.4983	2.7354		2.1936	2.0085
F7	2.3406	1.3473	2.7499	2.7354	3.4983	2.1936		2.0085
H8	2.1740	1.1017	3.3050	2.6291	2.6291	2.0085	2.0085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.858	C1	C2	F7	108.858
C1	C2	H8	110.516	C2	C1	F3	111.587
C2	C1	F4	109.650	C2	C1	F5	109.650
F3	C1	F4	108.740	F3	C1	F5	108.740
F4	C1	F5	108.411	F6	C2	F7	108.992
F6	C2	H8	109.793	F7	C2	H8	109.793

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: HSEh1PBE/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	0.440
2	C	0.350
3	F	-0.150
4	F	-0.161
5	F	-0.161
6	F	-0.185
7	F	-0.185
8	H	0.052

	x	y	z	Total
	-1.419	-0.061	0.000	1.420
CHELPG
AIM
ESP

	x	y	z
x	3.324	0.048	0.000
y	0.048	3.257	0.000
z	0.000	0.000	3.427

<r²>	166.470
(<r²>)^1/2	12.902

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)