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	hartrees
Energy at 0K	-575.968958
Energy at 298.15K	-575.972309
HF Energy	-575.968958
Nuclear repulsion energy	359.005528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3005	14.70
2	A'	1444	1383	2.46
3	A'	1310	1256	157.18
4	A'	1194	1145	180.39
5	A'	1146	1098	141.27
6	A'	868	831	44.35
7	A'	718	688	32.76
8	A'	572	548	14.53
9	A'	512	491	7.00
10	A'	357	342	0.04
11	A'	238	228	3.48
12	A"	1357	1300	5.88
13	A"	1218	1167	398.09
14	A"	1151	1103	93.20
15	A"	576	552	0.50
16	A"	409	392	0.85
17	A"	204	195	1.91
18	A"	69	66	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.602	0.000
C2	-0.603	0.750	0.000
F3	1.445	-0.452	0.000
F4	-0.234	-1.301	1.087
F5	-0.234	-1.301	-1.087
F6	-0.234	1.444	-1.099
F7	-0.234	1.444	1.099
H8	-1.692	0.613	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5340	1.3330	1.3398	1.3398	2.3497	2.3497	2.1823
C2	1.5340		2.3750	2.3507	2.3507	1.3512	1.3512	1.0976
F3	1.3330	2.3750		2.1727	2.1727	2.7607	2.7607	3.3130
F4	1.3398	2.3507	2.1727		2.1734	3.5091	2.7452	2.6403
F5	1.3398	2.3507	2.1727	2.1734		2.7452	3.5091	2.6403
F6	2.3497	1.3512	2.7607	3.5091	2.7452		2.1983	2.0063
F7	2.3497	1.3512	2.7607	2.7452	3.5091	2.1983		2.0063
H8	2.1823	1.0976	3.3130	2.6403	2.6403	2.0063	2.0063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.889	C1	C2	F7	108.889
C1	C2	H8	110.956	C2	C1	F3	111.677
C2	C1	F4	109.582	C2	C1	F5	109.582
F3	C1	F4	108.762	F3	C1	F5	108.762
F4	C1	F5	108.411	F6	C2	F7	108.872
F6	C2	H8	109.599	F7	C2	H8	109.599

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	1.354
2	C	1.050
3	F	-0.438
4	F	-0.441
5	F	-0.441
6	F	-0.426
7	F	-0.426
8	H	-0.232

	x	y	z	Total
	-1.557	-0.065	0.000	1.559
CHELPG
AIM
ESP

	x	y	z
x	4.451	0.011	0.000
y	0.011	4.647	0.000
z	0.000	0.000	4.704

<r²>	167.968
(<r²>)^1/2	12.960

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)