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	hartrees
Energy at 0K	-567.665912
Energy at 298.15K	-567.668158
HF Energy	-567.665912
Nuclear repulsion energy	337.152576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3015	3015	38.14
2	A'	1356	1356	55.62
3	A'	1223	1223	89.85
4	A'	1121	1121	24.63
5	A'	1076	1076	96.96
6	A'	751	751	3.29
7	A'	636	636	20.89
8	A'	509	509	10.90
9	A'	438	438	4.07
10	A'	283	283	0.14
11	A'	183	183	0.74
12	A"	1396	1396	18.15
13	A"	1246	1246	134.39
14	A"	1171	1171	52.10
15	A"	495	495	0.79
16	A"	338	338	0.66
17	A"	148	148	0.51
18	A"	23	23	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.133	-0.673	0.000
C2	-0.628	0.847	0.000
F3	1.535	-0.527	0.000
F4	-0.252	-1.398	1.148
F5	-0.252	-1.398	-1.148
F6	-0.252	1.566	-1.150
F7	-0.252	1.566	1.150
H8	-1.757	0.664	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.7001	1.4100	1.4116	1.4116	2.5468	2.5468	2.3145
C2	1.7001		2.5629	2.5498	2.5498	1.4076	1.4076	1.1433
F3	1.4100	2.5629		2.2962	2.2962	2.9833	2.9833	3.5005
F4	1.4116	2.5498	2.2962		2.2967	3.7511	2.9643	2.7987
F5	1.4116	2.5498	2.2962	2.2967		2.9643	3.7511	2.7987
F6	2.5468	1.4076	2.9833	3.7511	2.9643		2.3007	2.0978
F7	2.5468	1.4076	2.9833	2.9643	3.7511	2.3007		2.0978
H8	2.3145	1.1433	3.5005	2.7987	2.7987	2.0978	2.0978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.710	C1	C2	F7	109.710
C1	C2	H8	107.347	C2	C1	F3	110.641
C2	C1	F4	109.705	C2	C1	F5	109.705
F3	C1	F4	108.940	F3	C1	F5	108.940
F4	C1	F5	108.878	F6	C2	F7	109.619
F6	C2	H8	110.212	F7	C2	H8	110.212

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B97D3/STO-3G

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	0.248
2	C	0.112
3	F	-0.085
4	F	-0.087
5	F	-0.087
6	F	-0.083
7	F	-0.083
8	H	0.065

	x	y	z	Total
	-0.705	-0.003	0.000	0.705
CHELPG
AIM
ESP

	x	y	z
x	2.244	-0.020	0.000
y	-0.020	2.616	0.000
z	0.000	0.000	2.583

<r²>	185.739
(<r²>)^1/2	13.629

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B97D3/STO-3G

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)