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	hartrees
Energy at 0K	-575.616875
Energy at 298.15K	-575.620242
HF Energy	-575.233843
Nuclear repulsion energy	358.852553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3002	26.78
2	A'	1465	1403	3.50
3	A'	1332	1276	174.44
4	A'	1215	1164	211.45
5	A'	1148	1099	131.62
6	A'	872	835	50.98
7	A'	721	691	33.36
8	A'	577	552	14.37
9	A'	520	498	8.35
10	A'	362	346	0.04
11	A'	240	230	4.20
12	A"	1382	1324	17.33
13	A"	1243	1191	387.44
14	A"	1166	1117	103.25
15	A"	582	557	0.76
16	A"	413	396	1.07
17	A"	206	197	2.85
18	A"	63	61	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	-0.600	0.000
C2	-0.604	0.748	0.000
F3	1.446	-0.446	0.000
F4	-0.234	-1.301	1.088
F5	-0.234	-1.301	-1.088
F6	-0.234	1.441	-1.102
F7	-0.234	1.441	1.102
H8	-1.694	0.603	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5294	1.3356	1.3419	1.3419	2.3464	2.3464	2.1762
C2	1.5294		2.3718	2.3492	2.3492	1.3535	1.3535	1.0997
F3	1.3356	2.3718		2.1766	2.1766	2.7562	2.7562	3.3105
F4	1.3419	2.3492	2.1766		2.1767	3.5096	2.7423	2.6350
F5	1.3419	2.3492	2.1766	2.1767		2.7423	3.5096	2.6350
F6	2.3464	1.3535	2.7562	3.5096	2.7423		2.2038	2.0119
F7	2.3464	1.3535	2.7562	2.7423	3.5096	2.2038		2.0119
H8	2.1762	1.0997	3.3105	2.6350	2.6350	2.0119	2.0119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.806	C1	C2	F7	108.806
C1	C2	H8	110.672	C2	C1	F3	111.578
C2	C1	F4	109.634	C2	C1	F5	109.634
F3	C1	F4	108.767	F3	C1	F5	108.767
F4	C1	F5	108.397	F6	C2	F7	109.002
F6	C2	H8	109.761	F7	C2	H8	109.761

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B2PLYP/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	0.474
2	C	0.386
3	F	-0.161
4	F	-0.172
5	F	-0.172
6	F	-0.197
7	F	-0.197
8	H	0.039

	x	y	z	Total
	-1.446	-0.066	0.000	1.447
CHELPG
AIM
ESP

	x	y	z
x	3.310	0.065	0.000
y	0.065	3.238	0.000
z	0.000	0.000	3.448

<r²>	167.530
(<r²>)^1/2	12.943

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)