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	hartrees
Energy at 0K	-573.590112
Energy at 298.15K	-573.593824
HF Energy	-573.590112
Nuclear repulsion energy	363.662573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3310	3014	17.42
2	A'	1605	1461	3.54
3	A'	1442	1313	196.72
4	A'	1321	1203	193.88
5	A'	1237	1127	173.57
6	A'	942	858	58.12
7	A'	781	711	42.32
8	A'	621	566	18.57
9	A'	559	509	10.95
10	A'	390	355	0.12
11	A'	263	240	4.65
12	A"	1491	1358	12.42
13	A"	1355	1233	401.29
14	A"	1266	1152	140.89
15	A"	629	573	1.31
16	A"	450	409	1.42
17	A"	227	207	2.68
18	A"	87	79	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.118	-0.598	0.000
C2	-0.598	0.746	0.000
F3	1.423	-0.451	0.000
F4	-0.229	-1.288	1.069
F5	-0.229	-1.288	-1.069
F6	-0.229	1.431	-1.082
F7	-0.229	1.431	1.082
H8	-1.675	0.610	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5231	1.3130	1.3191	1.3191	2.3258	2.3258	2.1624
C2	1.5231		2.3493	2.3271	2.3271	1.3330	1.3330	1.0851
F3	1.3130	2.3493		2.1388	2.1388	2.7283	2.7283	3.2748
F4	1.3191	2.3271	2.1388		2.1385	3.4671	2.7188	2.6144
F5	1.3191	2.3271	2.1388	2.1385		2.7188	3.4671	2.6144
F6	2.3258	1.3330	2.7283	3.4671	2.7188		2.1647	1.9837
F7	2.3258	1.3330	2.7283	2.7188	3.4671	2.1647		1.9837
H8	2.1624	1.0851	3.2748	2.6144	2.6144	1.9837	1.9837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.853	C1	C2	F7	108.853
C1	C2	H8	110.886	C2	C1	F3	111.643
C2	C1	F4	109.713	C2	C1	F5	109.713
F3	C1	F4	108.698	F3	C1	F5	108.698
F4	C1	F5	108.305	F6	C2	F7	108.577
F6	C2	H8	109.813	F7	C2	H8	109.813

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: HF/aug-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	1.792
2	C	1.299
3	F	-0.586
4	F	-0.591
5	F	-0.591
6	F	-0.575
7	F	-0.575
8	H	-0.172

	x	y	z	Total
	-1.736	-0.074	0.000	1.737
CHELPG
AIM
ESP

	x	y	z
x	3.918	0.012	0.000
y	0.012	4.049	0.000
z	0.000	0.000	4.095

<r²>	164.576
(<r²>)^1/2	12.829

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)