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	hartrees
Energy at 0K	-575.870771
Energy at 298.15K	-575.873941
HF Energy	-575.870771
Nuclear repulsion energy	351.315610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3054	10.92
2	A'	1432	1377	3.24
3	A'	1309	1259	110.15
4	A'	1176	1131	188.60
5	A'	1091	1050	88.87
6	A'	847	815	59.99
7	A'	675	650	32.01
8	A'	534	513	21.91
9	A'	478	460	12.54
10	A'	344	330	0.05
11	A'	237	228	5.35
12	A"	1387	1335	6.20
13	A"	1196	1151	292.23
14	A"	1115	1072	76.14
15	A"	551	530	1.27
16	A"	387	372	2.37
17	A"	202	194	3.89
18	A"	68	66	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.593	0.000
C2	-0.617	0.738	0.000
F3	1.486	-0.433	0.000
F4	-0.241	-1.321	1.120
F5	-0.241	-1.321	-1.120
F6	-0.241	1.456	-1.137
F7	-0.241	1.456	1.137
H8	-1.697	0.597	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5213	1.3755	1.3836	1.3836	2.3710	2.3710	2.1721
C2	1.5213		2.4073	2.3734	2.3734	1.3963	1.3963	1.0889
F3	1.3755	2.4073		2.2417	2.2417	2.8009	2.8009	3.3458
F4	1.3836	2.3734	2.2417		2.2405	3.5782	2.7766	2.6557
F5	1.3836	2.3734	2.2417	2.2405		2.7766	3.5782	2.6557
F6	2.3710	1.3963	2.8009	3.5782	2.7766		2.2735	2.0371
F7	2.3710	1.3963	2.8009	2.7766	3.5782	2.2735		2.0371
H8	2.1721	1.0889	3.3458	2.6557	2.6557	2.0371	2.0371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.633	C1	C2	F7	108.633
C1	C2	H8	111.568	C2	C1	F3	112.310
C2	C1	F4	109.481	C2	C1	F5	109.481
F3	C1	F4	108.676	F3	C1	F5	108.676
F4	C1	F5	108.124	F6	C2	F7	109.000
F6	C2	H8	109.482	F7	C2	H8	109.482

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B3LYP/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	0.740
2	C	0.396
3	F	-0.250
4	F	-0.261
5	F	-0.261
6	F	-0.279
7	F	-0.279
8	H	0.195

	x	y	z	Total
	-1.848	-0.074	0.000	1.850
CHELPG
AIM
ESP

	x	y	z
x	3.116	0.157	0.000
y	0.157	3.035	0.000
z	0.000	0.000	3.521

<r²>	173.608
(<r²>)^1/2	13.176

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)