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	hartrees
Energy at 0K	-576.085552
Energy at 298.15K	-576.089064
HF Energy	-576.085552
Nuclear repulsion energy	361.280034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3018	13.02
2	A'	1482	1417	1.99
3	A'	1347	1288	172.80
4	A'	1241	1186	197.01
5	A'	1182	1129	123.27
6	A'	892	853	41.69
7	A'	739	706	37.96
8	A'	589	563	16.54
9	A'	528	505	8.80
10	A'	368	352	0.06
11	A'	248	237	3.98
12	A"	1388	1326	10.41
13	A"	1271	1215	391.59
14	A"	1195	1143	98.12
15	A"	595	569	0.85
16	A"	423	405	1.16
17	A"	217	208	2.27
18	A"	88	84	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	-0.601	0.000
C2	-0.606	0.747	0.000
F3	1.434	-0.441	0.000
F4	-0.230	-1.295	1.080
F5	-0.230	-1.295	-1.080
F6	-0.230	1.433	-1.092
F7	-0.230	1.433	1.092
H8	-1.687	0.609	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5304	1.3245	1.3306	1.3306	2.3345	2.3345	2.1736
C2	1.5304		2.3602	2.3408	2.3408	1.3427	1.3427	1.0905
F3	1.3245	2.3602		2.1599	2.1599	2.7336	2.7336	3.2927
F4	1.3306	2.3408	2.1599		2.1598	3.4870	2.7282	2.6294
F5	1.3306	2.3408	2.1599	2.1598		2.7282	3.4870	2.6294
F6	2.3345	1.3427	2.7336	3.4870	2.7282		2.1838	1.9983
F7	2.3345	1.3427	2.7336	2.7282	3.4870	2.1838		1.9983
H8	2.1736	1.0905	3.2927	2.6294	2.6294	1.9983	1.9983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.510	C1	C2	F7	108.510
C1	C2	H8	110.946	C2	C1	F3	111.321
C2	C1	F4	109.605	C2	C1	F5	109.605
F3	C1	F4	108.878	F3	C1	F5	108.878
F4	C1	F5	108.501	F6	C2	F7	108.824
F6	C2	H8	110.000	F7	C2	H8	110.000

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: M06-2X/aug-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	0.907
2	C	0.154
3	F	-0.284
4	F	-0.284
5	F	-0.284
6	F	-0.315
7	F	-0.315
8	H	0.420

	x	y	z	Total
	-1.622	-0.050	0.000	1.623
CHELPG
AIM
ESP

	x	y	z
x	4.377	0.007	0.000
y	0.007	4.546	0.000
z	0.000	0.000	4.579

<r²>	166.118
(<r²>)^1/2	12.889

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)