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	hartrees
Energy at 0K	-575.632357
Energy at 298.15K	-575.635527
HF Energy	-575.632357
Nuclear repulsion energy	355.893595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3023	2992	30.40
2	A'	1385	1371	0.30
3	A'	1256	1243	151.90
4	A'	1139	1127	200.46
5	A'	1099	1087	147.42
6	A'	833	824	49.16
7	A'	694	687	30.38
8	A'	555	549	12.44
9	A'	498	493	5.80
10	A'	346	343	0.03
11	A'	231	229	3.58
12	A"	1344	1330	10.67
13	A"	1154	1142	400.21
14	A"	1090	1078	90.47
15	A"	556	550	0.24
16	A"	395	391	0.71
17	A"	198	196	2.41
18	A"	57	57	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.122	-0.605	0.000
C2	-0.605	0.755	0.000
F3	1.460	-0.456	0.000
F4	-0.237	-1.311	1.097
F5	-0.237	-1.311	-1.097
F6	-0.237	1.455	-1.110
F7	-0.237	1.455	1.110
H8	-1.699	0.618	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5428	1.3460	1.3533	1.3533	2.3676	2.3676	2.1938
C2	1.5428		2.3941	2.3686	2.3686	1.3630	1.3630	1.1024
F3	1.3460	2.3941		2.1941	2.1941	2.7861	2.7861	3.3364
F4	1.3533	2.3686	2.1941		2.1947	3.5390	2.7659	2.6578
F5	1.3533	2.3686	2.1941	2.1947		2.7659	3.5390	2.6578
F6	2.3676	1.3630	2.7861	3.5390	2.7659		2.2208	2.0177
F7	2.3676	1.3630	2.7861	2.7659	3.5390	2.2208		2.0177
H8	2.1938	1.1024	3.3364	2.6578	2.6578	2.0177	2.0177

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.974	C1	C2	F7	108.974
C1	C2	H8	110.966	C2	C1	F3	111.759
C2	C1	F4	109.573	C2	C1	F5	109.573
F3	C1	F4	108.748	F3	C1	F5	108.748
F4	C1	F5	108.369	F6	C2	F7	109.109
F6	C2	H8	109.395	F7	C2	H8	109.395

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: PBEPBE/6-311G*

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	0.500
2	C	0.145
3	F	-0.156
4	F	-0.167
5	F	-0.167
6	F	-0.182
7	F	-0.182
8	H	0.211

	x	y	z	Total
	-1.384	-0.065	0.000	1.385
CHELPG
AIM
ESP

	x	y	z
x	3.611	0.041	0.000
y	0.041	3.597	0.000
z	0.000	0.000	3.792

<r²>	170.162
(<r²>)^1/2	13.045

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)