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	hartrees
Energy at 0K	-567.661674
Energy at 298.15K	-567.664130
HF Energy	-567.661674
Nuclear repulsion energy	341.353181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	2803	20.62
2	A'	1418	1255	47.66
3	A'	1287	1139	79.77
4	A'	1175	1040	10.40
5	A'	1149	1017	97.53
6	A'	810	717	4.68
7	A'	663	586	21.37
8	A'	528	467	12.47
9	A'	456	404	5.40
10	A'	305	270	0.09
11	A'	195	172	0.97
12	A"	1443	1277	13.37
13	A"	1310	1159	123.79
14	A"	1228	1087	42.38
15	A"	520	460	1.19
16	A"	356	316	0.93
17	A"	156	138	0.64
18	A"	24	21	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.129	-0.657	0.000
C2	-0.620	0.825	0.000
F3	1.517	-0.510	0.000
F4	-0.249	-1.378	1.136
F5	-0.249	-1.378	-1.136
F6	-0.249	1.542	-1.140
F7	-0.249	1.542	1.140
H8	-1.738	0.642	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.6606	1.3964	1.3979	1.3979	2.5056	2.5056	2.2742
C2	1.6606		2.5200	2.5066	2.5066	1.3973	1.3973	1.1325
F3	1.3964	2.5200		2.2727	2.2727	2.9374	2.9374	3.4530
F4	1.3979	2.5066	2.2727		2.2730	3.7027	2.9199	2.7550
F5	1.3979	2.5066	2.2727	2.2730		2.9199	3.7027	2.7550
F6	2.5056	1.3973	2.9374	3.7027	2.9199		2.2808	2.0803
F7	2.5056	1.3973	2.9374	2.9199	3.7027	2.2808		2.0803
H8	2.2742	1.1325	3.4530	2.7550	2.7550	2.0803	2.0803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.753	C1	C2	F7	109.753
C1	C2	H8	107.516	C2	C1	F3	110.747
C2	C1	F4	109.787	C2	C1	F5	109.787
F3	C1	F4	108.849	F3	C1	F5	108.849
F4	C1	F5	108.784	F6	C2	F7	109.406
F6	C2	H8	110.195	F7	C2	H8	110.195

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B3PW91/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	0.266
2	C	0.110
3	F	-0.090
4	F	-0.093
5	F	-0.093
6	F	-0.088
7	F	-0.088
8	H	0.077

	x	y	z	Total
	-0.797	-0.020	0.000	0.797
CHELPG
AIM
ESP

	x	y	z
x	2.106	0.024	0.000
y	0.024	2.352	0.000
z	0.000	0.000	2.421

<r²>	181.359
(<r²>)^1/2	13.467

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)