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	hartrees
Energy at 0K	-575.917797
Energy at 298.15K	-575.921101
HF Energy	-575.917797
Nuclear repulsion energy	359.862170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3014	14.35
2	A'	1457	1393	1.32
3	A'	1328	1271	186.96
4	A'	1217	1165	192.69
5	A'	1162	1112	143.78
6	A'	877	839	43.93
7	A'	724	692	36.92
8	A'	574	549	16.68
9	A'	514	492	8.65
10	A'	353	338	0.05
11	A'	232	222	4.09
12	A"	1379	1319	12.44
13	A"	1247	1193	418.55
14	A"	1175	1124	102.14
15	A"	579	554	0.75
16	A"	409	392	1.12
17	A"	194	186	2.33
18	A"	62	59	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.601	0.000
C2	-0.604	0.750	0.000
F3	1.441	-0.449	0.000
F4	-0.233	-1.299	1.084
F5	-0.233	-1.299	-1.084
F6	-0.233	1.439	-1.097
F7	-0.233	1.439	1.097
H8	-1.688	0.615	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5329	1.3295	1.3366	1.3366	2.3434	2.3434	2.1789
C2	1.5329		2.3705	2.3473	2.3473	1.3480	1.3480	1.0916
F3	1.3295	2.3705		2.1677	2.1677	2.7512	2.7512	3.3045
F4	1.3366	2.3473	2.1677		2.1680	3.5007	2.7384	2.6374
F5	1.3366	2.3473	2.1677	2.1680		2.7384	3.5007	2.6374
F6	2.3434	1.3480	2.7512	3.5007	2.7384		2.1936	1.9999
F7	2.3434	1.3480	2.7512	2.7384	3.5007	2.1936		1.9999
H8	2.1789	1.0916	3.3045	2.6374	2.6374	1.9999	1.9999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.701	C1	C2	F7	108.701
C1	C2	H8	111.134	C2	C1	F3	111.623
C2	C1	F4	109.586	C2	C1	F5	109.586
F3	C1	F4	108.793	F3	C1	F5	108.793
F4	C1	F5	108.394	F6	C2	F7	108.912
F6	C2	H8	109.676	F7	C2	H8	109.676

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B1B95/6-31+G**

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	0.794
2	C	0.454
3	F	-0.284
4	F	-0.285
5	F	-0.285
6	F	-0.283
7	F	-0.283
8	H	0.171

	x	y	z	Total
	-1.643	-0.067	0.000	1.645
CHELPG
AIM
ESP

	x	y	z
x	4.157	0.036	0.000
y	0.036	4.271	0.000
z	0.000	0.000	4.393

<r²>	167.309
(<r²>)^1/2	12.935

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)