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	hartrees
Energy at 0K	-573.673222
Energy at 298.15K	-573.676979
HF Energy	-573.673222
Nuclear repulsion energy	365.310098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3009	25.48
2	A'	1624	1476	3.70
3	A'	1465	1331	238.12
4	A'	1347	1223	228.11
5	A'	1258	1143	190.51
6	A'	956	868	61.30
7	A'	796	723	49.04
8	A'	635	577	19.51
9	A'	574	521	13.50
10	A'	396	360	0.16
11	A'	266	242	5.69
12	A"	1528	1388	22.49
13	A"	1385	1258	438.70
14	A"	1294	1176	154.77
15	A"	642	583	1.80
16	A"	459	417	1.74
17	A"	230	209	3.77
18	A"	82	74	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	-0.597	0.000
C2	-0.595	0.744	0.000
F3	1.417	-0.450	0.000
F4	-0.229	-1.281	1.065
F5	-0.229	-1.281	-1.065
F6	-0.229	1.424	-1.078
F7	-0.229	1.424	1.078
H8	-1.665	0.607	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5197	1.3066	1.3124	1.3124	2.3170	2.3170	2.1526
C2	1.5197		2.3401	2.3175	2.3175	1.3259	1.3259	1.0791
F3	1.3066	2.3401		2.1294	2.1294	2.7177	2.7177	3.2588
F4	1.3124	2.3175	2.1294		2.1291	3.4510	2.7051	2.6004
F5	1.3124	2.3175	2.1294	2.1291		2.7051	3.4510	2.6004
F6	2.3170	1.3259	2.7177	3.4510	2.7051		2.1566	1.9727
F7	2.3170	1.3259	2.7177	2.7051	3.4510	2.1566		1.9727
H8	2.1526	1.0791	3.2588	2.6004	2.6004	1.9727	1.9727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.831	C1	C2	F7	108.831
C1	C2	H8	110.706	C2	C1	F3	111.563
C2	C1	F4	109.610	C2	C1	F5	109.610
F3	C1	F4	108.791	F3	C1	F5	108.791
F4	C1	F5	108.414	F6	C2	F7	108.839
F6	C2	H8	109.798	F7	C2	H8	109.798

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: HF/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	0.781
2	C	0.490
3	F	-0.259
4	F	-0.271
5	F	-0.271
6	F	-0.287
7	F	-0.287
8	H	0.103

	x	y	z	Total
	-1.734	-0.085	0.000	1.736
CHELPG
AIM
ESP

	x	y	z
x	3.023	0.057	0.000
y	0.057	2.961	0.000
z	0.000	0.000	3.145

<r²>	163.188
(<r²>)^1/2	12.775

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)