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	hartrees
Energy at 0K	-576.029250
Energy at 298.15K	-576.032660
HF Energy	-576.029250
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	2991	22.60
2	A'	1466	1402	1.01
3	A'	1331	1273	181.66
4	A'	1216	1163	215.25
5	A'	1158	1108	155.78
6	A'	877	839	50.57
7	A'	731	699	37.67
8	A'	585	559	14.82
9	A'	527	504	8.48
10	A'	364	349	0.06
11	A'	247	236	4.27
12	A"	1386	1325	11.87
13	A"	1237	1183	414.65
14	A"	1164	1113	111.25
15	A"	587	561	0.71
16	A"	418	400	1.05
17	A"	212	202	2.91
18	A"	61	59	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.602	0.000
C2	-0.601	0.752	0.000
F3	1.441	-0.456	0.000
F4	-0.233	-1.298	1.082
F5	-0.233	-1.298	-1.082
F6	-0.233	1.442	-1.096
F7	-0.233	1.442	1.096
H8	-1.684	0.611	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5344	1.3278	1.3343	1.3343	2.3461	2.3461	2.1747
C2	1.5344		2.3715	2.3465	2.3465	1.3458	1.3458	1.0924
F3	1.3278	2.3715		2.1641	2.1641	2.7572	2.7572	3.3015
F4	1.3343	2.3465	2.1641		2.1647	3.4996	2.7394	2.6300
F5	1.3343	2.3465	2.1641	2.1647		2.7394	3.4996	2.6300
F6	2.3461	1.3458	2.7572	3.4996	2.7394		2.1910	1.9986
F7	2.3461	1.3458	2.7572	2.7394	3.4996	2.1910		1.9986
H8	2.1747	1.0924	3.3015	2.6300	2.6300	1.9986	1.9986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.916	C1	C2	F7	108.916
C1	C2	H8	110.639	C2	C1	F3	111.701
C2	C1	F4	109.564	C2	C1	F5	109.564
F3	C1	F4	108.765	F3	C1	F5	108.765
F4	C1	F5	108.418	F6	C2	F7	108.984
F6	C2	H8	109.677	F7	C2	H8	109.677

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: wB97X-D/6-311G**

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	0.553
2	C	0.309
3	F	-0.183
4	F	-0.194
5	F	-0.194
6	F	-0.211
7	F	-0.211
8	H	0.131

	x	y	z	Total
	-1.539	-0.070	0.000	1.541
CHELPG
AIM
ESP

	x	y	z
x	3.370	0.049	0.000
y	0.049	3.340	0.000
z	0.000	0.000	3.528

<r²>	166.957
(<r²>)^1/2	12.921

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)