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	hartrees
Energy at 0K	-573.608498
Energy at 298.15K	-573.611790
HF Energy	-573.608498
Nuclear repulsion energy	361.730912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2984	2960	14.51
2	A'	1392	1381	5.17
3	A'	1278	1268	162.70
4	A'	1175	1166	220.16
5	A'	1143	1134	70.09
6	A'	863	857	33.38
7	A'	715	709	31.35
8	A'	568	564	14.05
9	A'	508	504	6.28
10	A'	353	350	0.02
11	A'	230	228	3.15
12	A"	1297	1287	6.36
13	A"	1204	1195	421.97
14	A"	1135	1126	57.67
15	A"	572	567	0.39
16	A"	403	400	0.77
17	A"	197	196	1.67
18	A"	67	67	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	-0.599	0.000
C2	-0.601	0.744	0.000
F3	1.433	-0.435	0.000
F4	-0.231	-1.292	1.081
F5	-0.231	-1.292	-1.081
F6	-0.231	1.428	-1.092
F7	-0.231	1.428	1.092
H8	-1.697	0.600	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5233	1.3244	1.3306	1.3306	2.3281	2.3281	2.1758
C2	1.5233		2.3512	2.3344	2.3344	1.3406	1.3406	1.1054
F3	1.3244	2.3512		2.1607	2.1607	2.7259	2.7259	3.2969
F4	1.3306	2.3344	2.1607		2.1616	3.4808	2.7195	2.6265
F5	1.3306	2.3344	2.1607	2.1616		2.7195	3.4808	2.6265
F6	2.3281	1.3406	2.7259	3.4808	2.7195		2.1837	2.0071
F7	2.3281	1.3406	2.7259	2.7195	3.4808	2.1837		2.0071
H8	2.1758	1.1054	3.2969	2.6265	2.6265	2.0071	2.0071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.598	C1	C2	F7	108.598
C1	C2	H8	110.724	C2	C1	F3	111.116
C2	C1	F4	109.579	C2	C1	F5	109.579
F3	C1	F4	108.942	F3	C1	F5	108.942
F4	C1	F5	108.637	F6	C2	F7	109.070
F6	C2	H8	109.905	F7	C2	H8	109.905

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: SVWN/aug-cc-pVTZ

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	0.894
2	C	0.311
3	F	-0.276
4	F	-0.285
5	F	-0.285
6	F	-0.308
7	F	-0.308
8	H	0.256

	x	y	z	Total
	-1.456	-0.059	0.000	1.457
CHELPG
AIM
ESP

	x	y	z
x	4.797	-0.005	0.000
y	-0.005	4.983	0.000
z	0.000	0.000	4.991

<r²>	165.609
(<r²>)^1/2	12.869

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: SVWN/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)