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	hartrees
Energy at 0K	-575.673771
Energy at 298.15K	-575.677090
HF Energy	-575.673771
Nuclear repulsion energy	354.374774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3209	6.36
2	A'	1475	1475	3.20
3	A'	1368	1368	137.07
4	A'	1242	1242	183.31
5	A'	1141	1141	80.62
6	A'	882	882	56.60
7	A'	702	702	39.13
8	A'	553	553	25.27
9	A'	494	494	15.91
10	A'	353	353	0.09
11	A'	245	245	6.04
12	A"	1408	1408	8.50
13	A"	1285	1285	296.25
14	A"	1192	1192	73.57
15	A"	572	572	1.95
16	A"	403	403	3.02
17	A"	209	209	3.97
18	A"	73	73	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.115	-0.591	0.000
C2	-0.619	0.733	0.000
F3	1.469	-0.415	0.000
F4	-0.236	-1.312	1.112
F5	-0.236	-1.312	-1.112
F6	-0.236	1.439	-1.128
F7	-0.236	1.439	1.128
H8	-1.697	0.594	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5136	1.3648	1.3709	1.3709	2.3487	2.3487	2.1655
C2	1.5136		2.3823	2.3588	2.3588	1.3844	1.3844	1.0875
F3	1.3648	2.3823		2.2242	2.2242	2.7599	2.7599	3.3230
F4	1.3709	2.3588	2.2242		2.2231	3.5474	2.7513	2.6465
F5	1.3709	2.3588	2.2242	2.2231		2.7513	3.5474	2.6465
F6	2.3487	1.3844	2.7599	3.5474	2.7513		2.2555	2.0298
F7	2.3487	1.3844	2.7599	2.7513	3.5474	2.2555		2.0298
H8	2.1655	1.0875	3.3230	2.6465	2.6465	2.0298	2.0298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.192	C1	C2	F7	108.192
C1	C2	H8	111.667	C2	C1	F3	111.605
C2	C1	F4	109.623	C2	C1	F5	109.623
F3	C1	F4	108.784	F3	C1	F5	108.784
F4	C1	F5	108.356	F6	C2	F7	109.098
F6	C2	H8	109.816	F7	C2	H8	109.816

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	0.792
2	C	0.420
3	F	-0.271
4	F	-0.281
5	F	-0.281
6	F	-0.300
7	F	-0.300
8	H	0.222

	x	y	z	Total
	-1.998	-0.074	0.000	2.000
CHELPG
AIM
ESP

	x	y	z
x	2.988	0.174	0.000
y	0.174	2.851	0.000
z	0.000	0.000	3.355

<r²>	171.048
(<r²>)^1/2	13.079

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)