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	hartrees
Energy at 0K	-575.820296
Energy at 298.15K	-575.823687
HF Energy	-575.820296
Nuclear repulsion energy	361.195023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3008	26.97
2	A'	1509	1429	3.65
3	A'	1380	1307	187.40
4	A'	1269	1202	201.95
5	A'	1197	1134	96.75
6	A'	904	856	43.16
7	A'	739	700	37.00
8	A'	584	553	16.32
9	A'	523	495	9.05
10	A'	365	345	0.04
11	A'	243	230	4.19
12	A"	1428	1352	26.31
13	A"	1319	1249	356.59
14	A"	1229	1164	92.18
15	A"	594	563	1.08
16	A"	422	399	1.38
17	A"	207	196	2.34
18	A"	57	54	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.116	-0.598	0.000
C2	-0.608	0.744	0.000
F3	1.433	-0.425	0.000
F4	-0.229	-1.295	1.084
F5	-0.229	-1.295	-1.084
F6	-0.229	1.425	-1.097
F7	-0.229	1.425	1.097
H8	-1.692	0.608	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5242	1.3285	1.3338	1.3338	2.3267	2.3267	2.1732
C2	1.5242		2.3516	2.3395	2.3395	1.3456	1.3456	1.0932
F3	1.3285	2.3516		2.1664	2.1664	2.7181	2.7181	3.2915
F4	1.3338	2.3395	2.1664		2.1676	3.4859	2.7193	2.6335
F5	1.3338	2.3395	2.1664	2.1676		2.7193	3.4859	2.6335
F6	2.3267	1.3456	2.7181	3.4859	2.7193		2.1945	2.0029
F7	2.3267	1.3456	2.7181	2.7193	3.4859	2.1945		2.0029
H8	2.1732	1.0932	3.2915	2.6335	2.6335	2.0029	2.0029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.176	C1	C2	F7	108.176
C1	C2	H8	111.185	C2	C1	F3	110.854
C2	C1	F4	109.704	C2	C1	F5	109.704
F3	C1	F4	108.922	F3	C1	F5	108.922
F4	C1	F5	108.695	F6	C2	F7	109.264
F6	C2	H8	109.993	F7	C2	H8	109.993

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: M06-2X/6-31G*

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	0.782
2	C	0.384
3	F	-0.257
4	F	-0.264
5	F	-0.264
6	F	-0.277
7	F	-0.277
8	H	0.174

	x	y	z	Total
	-1.461	-0.060	0.000	1.462
CHELPG
AIM
ESP

	x	y	z
x	3.436	0.032	0.000
y	0.032	3.360	0.000
z	0.000	0.000	3.493

<r²>	165.038
(<r²>)^1/2	12.847

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)