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	hartrees
Energy at 0K	-572.754302
Energy at 298.15K	-572.757578
HF Energy	-572.754302
Nuclear repulsion energy	355.816076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3014	23.83
2	A'	1481	1407	10.23
3	A'	1354	1286	135.82
4	A'	1247	1184	172.59
5	A'	1142	1085	65.89
6	A'	873	829	45.16
7	A'	697	662	31.22
8	A'	547	519	21.32
9	A'	497	472	12.70
10	A'	350	333	0.07
11	A'	231	220	5.40
12	A"	1430	1358	20.71
13	A"	1297	1232	276.12
14	A"	1193	1133	46.16
15	A"	570	542	1.77
16	A"	397	377	2.16
17	A"	197	187	3.73
18	A"	77	73	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-0.592	0.000
C2	-0.608	0.732	0.000
F3	1.469	-0.430	0.000
F4	-0.240	-1.299	1.106
F5	-0.240	-1.299	-1.106
F6	-0.240	1.437	-1.125
F7	-0.240	1.437	1.125
H8	-1.680	0.552	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5120	1.3556	1.3620	1.3620	2.3482	2.3482	2.1353
C2	1.5120		2.3792	2.3415	2.3415	1.3778	1.3778	1.0874
F3	1.3556	2.3792		2.2133	2.2133	2.7694	2.7694	3.2983
F4	1.3620	2.3415	2.2133		2.2126	3.5304	2.7357	2.5930
F5	1.3620	2.3415	2.2133	2.2126		2.7357	3.5304	2.5930
F6	2.3482	1.3778	2.7694	3.5304	2.7357		2.2504	2.0305
F7	2.3482	1.3778	2.7694	2.7357	3.5304	2.2504		2.0305
H8	2.1353	1.0874	3.2983	2.5930	2.5930	2.0305	2.0305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.605	C1	C2	F7	108.605
C1	C2	H8	109.372	C2	C1	F3	112.016
C2	C1	F4	109.006	C2	C1	F5	109.006
F3	C1	F4	109.060	F3	C1	F5	109.060
F4	C1	F5	108.634	F6	C2	F7	109.506
F6	C2	H8	110.355	F7	C2	H8	110.355

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: mPW1PW91/3-21G*

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	0.807
2	C	0.321
3	F	-0.270
4	F	-0.278
5	F	-0.278
6	F	-0.278
7	F	-0.278
8	H	0.254

	x	y	z	Total
	-1.580	-0.121	0.000	1.585
CHELPG
AIM
ESP

	x	y	z
x	2.798	0.129	0.000
y	0.129	2.629	0.000
z	0.000	0.000	3.015

<r²>	169.154
(<r²>)^1/2	13.006

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)