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	hartrees
Energy at 0K	-572.752111
Energy at 298.15K	-572.755349
HF Energy	-572.752111
Nuclear repulsion energy	356.424123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3042	22.46
2	A'	1478	1414	10.38
3	A'	1355	1296	137.49
4	A'	1249	1195	172.76
5	A'	1143	1094	63.35
6	A'	873	835	43.79
7	A'	695	665	32.48
8	A'	543	520	22.23
9	A'	494	473	13.04
10	A'	344	330	0.07
11	A'	223	214	5.57
12	A"	1429	1367	21.96
13	A"	1303	1247	274.29
14	A"	1195	1144	45.76
15	A"	568	544	1.85
16	A"	394	377	2.19
17	A"	185	177	3.73
18	A"	74	71	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.591	0.000
C2	-0.609	0.730	0.000
F3	1.465	-0.427	0.000
F4	-0.238	-1.298	1.104
F5	-0.238	-1.298	-1.104
F6	-0.238	1.434	-1.123
F7	-0.238	1.434	1.123
H8	-1.680	0.552	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5094	1.3537	1.3598	1.3598	2.3430	2.3430	2.1333
C2	1.5094		2.3749	2.3388	2.3388	1.3760	1.3760	1.0858
F3	1.3537	2.3749		2.2092	2.2092	2.7614	2.7614	3.2940
F4	1.3598	2.3388	2.2092		2.2087	3.5246	2.7317	2.5923
F5	1.3598	2.3388	2.2092	2.2087		2.7317	3.5246	2.5923
F6	2.3430	1.3760	2.7614	3.5246	2.7317		2.2461	2.0288
F7	2.3430	1.3760	2.7614	2.7317	3.5246	2.2461		2.0288
H8	2.1333	1.0858	3.2940	2.5923	2.5923	2.0288	2.0288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.497	C1	C2	F7	108.497
C1	C2	H8	109.495	C2	C1	F3	111.977
C2	C1	F4	109.092	C2	C1	F5	109.092
F3	C1	F4	109.006	F3	C1	F5	109.006
F4	C1	F5	108.608	F6	C2	F7	109.412
F6	C2	H8	110.446	F7	C2	H8	110.446

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B1B95/3-21G

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	0.800
2	C	0.326
3	F	-0.269
4	F	-0.276
5	F	-0.276
6	F	-0.278
7	F	-0.278
8	H	0.250

	x	y	z	Total
	-1.599	-0.114	0.000	1.603
CHELPG
AIM
ESP

	x	y	z
x	2.799	0.127	0.000
y	0.127	2.630	0.000
z	0.000	0.000	3.007

<r²>	168.598
(<r²>)^1/2	12.985

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)