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	hartrees
Energy at 0K	-576.262485
Energy at 298.15K	-576.265848
HF Energy	-576.262485
Nuclear repulsion energy	358.341634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	2991	15.33
2	A'	1427	1381	1.18
3	A'	1293	1251	140.70
4	A'	1176	1138	184.45
5	A'	1132	1095	159.92
6	A'	859	831	45.57
7	A'	718	695	33.41
8	A'	573	554	13.67
9	A'	515	499	6.60
10	A'	357	345	0.05
11	A'	243	235	3.41
12	A"	1367	1322	4.77
13	A"	1187	1149	388.19
14	A"	1123	1086	106.73
15	A"	576	557	0.38
16	A"	410	397	0.76
17	A"	210	203	2.00
18	A"	73	71	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.122	-0.606	0.000
C2	-0.603	0.754	0.000
F3	1.447	-0.459	0.000
F4	-0.235	-1.305	1.087
F5	-0.235	-1.305	-1.087
F6	-0.235	1.450	-1.100
F7	-0.235	1.450	1.100
H8	-1.685	0.616	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5410	1.3339	1.3409	1.3409	2.3586	2.3586	2.1811
C2	1.5410		2.3823	2.3577	2.3577	1.3524	1.3524	1.0909
F3	1.3339	2.3823		2.1744	2.1744	2.7718	2.7718	3.3117
F4	1.3409	2.3577	2.1744		2.1741	3.5176	2.7554	2.6412
F5	1.3409	2.3577	2.1744	2.1741		2.7554	3.5176	2.6412
F6	2.3586	1.3524	2.7718	3.5176	2.7554		2.1993	2.0021
F7	2.3586	1.3524	2.7718	2.7554	3.5176	2.1993		2.0021
H8	2.1811	1.0909	3.3117	2.6412	2.6412	2.0021	2.0021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.030	C1	C2	F7	109.030
C1	C2	H8	110.769	C2	C1	F3	111.724
C2	C1	F4	109.594	C2	C1	F5	109.594
F3	C1	F4	108.766	F3	C1	F5	108.766
F4	C1	F5	108.328	F6	C2	F7	108.793
F6	C2	H8	109.593	F7	C2	H8	109.593

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B3LYPultrafine/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	1.113
2	C	0.394
3	F	-0.341
4	F	-0.349
5	F	-0.349
6	F	-0.373
7	F	-0.373
8	H	0.278

	x	y	z	Total
	-1.549	-0.061	0.000	1.550
CHELPG
AIM
ESP

	x	y	z
x	4.599	-0.004	0.000
y	-0.004	4.825	0.000
z	0.000	0.000	4.846

<r²>	168.859
(<r²>)^1/2	12.995

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)