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	hartrees
Energy at 0K	-575.554450
Energy at 298.15K	-575.557592
HF Energy	-575.554450
Nuclear repulsion energy	354.367229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3027	3008	15.62
2	A'	1357	1349	1.25
3	A'	1234	1226	129.80
4	A'	1112	1105	176.05
5	A'	1080	1073	147.00
6	A'	820	815	45.25
7	A'	680	676	28.03
8	A'	542	539	12.32
9	A'	485	482	5.00
10	A'	340	338	0.02
11	A'	228	227	2.99
12	A"	1287	1279	2.95
13	A"	1124	1118	405.61
14	A"	1063	1057	77.41
15	A"	544	541	0.16
16	A"	387	385	0.56
17	A"	198	196	1.68
18	A"	68	67	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.122	-0.606	0.000
C2	-0.611	0.756	0.000
F3	1.465	-0.455	0.000
F4	-0.237	-1.318	1.102
F5	-0.237	-1.318	-1.102
F6	-0.237	1.461	-1.114
F7	-0.237	1.461	1.114
H8	-1.710	0.622	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5470	1.3519	1.3599	1.3599	2.3758	2.3758	2.2057
C2	1.5470		2.4033	2.3781	2.3781	1.3704	1.3704	1.1079
F3	1.3519	2.4033		2.2039	2.2039	2.7945	2.7945	3.3530
F4	1.3599	2.3781	2.2039		2.2039	3.5543	2.7786	2.6732
F5	1.3599	2.3781	2.2039	2.2039		2.7786	3.5543	2.6732
F6	2.3758	1.3704	2.7945	3.5543	2.7786		2.2289	2.0290
F7	2.3758	1.3704	2.7945	2.7786	3.5543	2.2289		2.0290
H8	2.2057	1.1079	3.3530	2.6732	2.6732	2.0290	2.0290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.893	C1	C2	F7	108.893
C1	C2	H8	111.288	C2	C1	F3	111.820
C2	C1	F4	109.620	C2	C1	F5	109.620
F3	C1	F4	108.722	F3	C1	F5	108.722
F4	C1	F5	108.260	F6	C2	F7	108.822
F6	C2	H8	109.452	F7	C2	H8	109.452

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: PBEPBEultrafine/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	1.210
2	C	1.026
3	F	-0.390
4	F	-0.394
5	F	-0.394
6	F	-0.379
7	F	-0.379
8	H	-0.300

	x	y	z	Total
	-1.486	-0.057	0.000	1.487
CHELPG
AIM
ESP

	x	y	z
x	4.853	0.010	0.000
y	0.010	5.096	0.000
z	0.000	0.000	5.160

<r²>	171.900
(<r²>)^1/2	13.111

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)