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	hartrees
Energy at 0K	-567.754073
Energy at 298.15K	-567.756557
HF Energy	-567.754073
Nuclear repulsion energy	342.836318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	2823	17.02
2	A'	1430	1263	48.14
3	A'	1304	1151	76.33
4	A'	1189	1050	12.98
5	A'	1165	1029	94.88
6	A'	820	724	4.82
7	A'	668	590	22.29
8	A'	531	469	13.32
9	A'	459	406	6.03
10	A'	308	272	0.08
11	A'	195	172	1.09
12	A"	1453	1283	12.77
13	A"	1329	1173	124.45
14	A"	1243	1098	37.41
15	A"	524	463	1.38
16	A"	360	318	1.04
17	A"	156	138	0.70
18	A"	21	19	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.128	-0.653	0.000
C2	-0.618	0.819	0.000
F3	1.511	-0.506	0.000
F4	-0.248	-1.372	1.132
F5	-0.248	-1.372	-1.132
F6	-0.248	1.534	-1.136
F7	-0.248	1.534	1.136
H8	-1.733	0.636	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.6508	1.3909	1.3923	1.3923	2.4932	2.4932	2.2632
C2	1.6508		2.5078	2.4939	2.4939	1.3923	1.3923	1.1294
F3	1.3909	2.5078		2.2636	2.2636	2.9231	2.9231	3.4384
F4	1.3923	2.4939	2.2636		2.2638	3.6861	2.9058	2.7415
F5	1.3923	2.4939	2.2636	2.2638		2.9058	3.6861	2.7415
F6	2.4932	1.3923	2.9231	3.6861	2.9058		2.2723	2.0741
F7	2.4932	1.3923	2.9231	2.9058	3.6861	2.2723		2.0741
H8	2.2632	1.1294	3.4384	2.7415	2.7415	2.0741	2.0741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.735	C1	C2	F7	109.735
C1	C2	H8	107.503	C2	C1	F3	110.775
C2	C1	F4	109.787	C2	C1	F5	109.787
F3	C1	F4	108.838	F3	C1	F5	108.838
F4	C1	F5	108.777	F6	C2	F7	109.371
F6	C2	H8	110.237	F7	C2	H8	110.237

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B1B95/STO-3G

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	0.285
2	C	0.122
3	F	-0.097
4	F	-0.100
5	F	-0.100
6	F	-0.095
7	F	-0.095
8	H	0.079

	x	y	z	Total
	-0.833	-0.021	0.000	0.834
CHELPG
AIM
ESP

	x	y	z
x	2.078	0.027	0.000
y	0.027	2.298	0.000
z	0.000	0.000	2.374

<r²>	179.952
(<r²>)^1/2	13.415

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)