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	hartrees
Energy at 0K	-575.893939
Energy at 298.15K	-575.897313
HF Energy	-575.893939
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2968	24.85
2	A'	1465	1395	2.73
3	A'	1335	1272	193.54
4	A'	1223	1165	207.89
5	A'	1160	1105	141.62
6	A'	875	833	47.26
7	A'	727	693	36.10
8	A'	582	554	14.52
9	A'	524	499	8.39
10	A'	362	345	0.05
11	A'	242	231	4.06
12	A"	1369	1305	18.29
13	A"	1254	1194	408.06
14	A"	1176	1120	101.88
15	A"	584	557	0.79
16	A"	414	395	1.04
17	A"	206	196	2.77
18	A"	57	54	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.602	0.000
C2	-0.601	0.752	0.000
F3	1.443	-0.455	0.000
F4	-0.234	-1.299	1.084
F5	-0.234	-1.299	-1.084
F6	-0.234	1.443	-1.097
F7	-0.234	1.443	1.097
H8	-1.692	0.606	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5334	1.3305	1.3366	1.3366	2.3469	2.3469	2.1782
C2	1.5334		2.3729	2.3483	2.3483	1.3474	1.3474	1.1009
F3	1.3305	2.3729		2.1675	2.1675	2.7590	2.7590	3.3094
F4	1.3366	2.3483	2.1675		2.1678	3.5032	2.7418	2.6330
F5	1.3366	2.3483	2.1675	2.1678		2.7418	3.5032	2.6330
F6	2.3469	1.3474	2.7590	3.5032	2.7418		2.1935	2.0073
F7	2.3469	1.3474	2.7590	2.7418	3.5032	2.1935		2.0073
H8	2.1782	1.1009	3.3094	2.6330	2.6330	2.0073	2.0073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.936	C1	C2	F7	108.936
C1	C2	H8	110.482	C2	C1	F3	111.703
C2	C1	F4	109.625	C2	C1	F5	109.625
F3	C1	F4	108.719	F3	C1	F5	108.719
F4	C1	F5	108.381	F6	C2	F7	108.973
F6	C2	H8	109.742	F7	C2	H8	109.742

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: wB97X-D/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	0.443
2	C	0.354
3	F	-0.152
4	F	-0.163
5	F	-0.163
6	F	-0.188
7	F	-0.188
8	H	0.056

	x	y	z	Total
	-1.461	-0.056	0.000	1.462
CHELPG
AIM
ESP

	x	y	z
x	3.290	0.047	0.000
y	0.047	3.234	0.000
z	0.000	0.000	3.401

<r²>	166.967
(<r²>)^1/2	12.922

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)