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	hartrees
Energy at 0K	-576.187338
Energy at 298.15K	-576.190674
HF Energy	-576.187338
Nuclear repulsion energy	358.333442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	2999	22.61
2	A'	1436	1388	0.53
3	A'	1303	1260	164.30
4	A'	1186	1146	210.80
5	A'	1133	1096	153.06
6	A'	861	832	51.79
7	A'	717	693	35.20
8	A'	573	554	14.14
9	A'	516	499	7.78
10	A'	358	346	0.06
11	A'	241	233	4.20
12	A"	1383	1337	10.15
13	A"	1202	1163	393.53
14	A"	1132	1095	113.31
15	A"	576	557	0.54
16	A"	411	397	0.97
17	A"	207	200	2.83
18	A"	62	60	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.603	0.000
C2	-0.604	0.752	0.000
F3	1.448	-0.454	0.000
F4	-0.235	-1.303	1.089
F5	-0.235	-1.303	-1.089
F6	-0.235	1.447	-1.102
F7	-0.235	1.447	1.102
H8	-1.687	0.612	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5360	1.3354	1.3425	1.3425	2.3541	2.3541	2.1779
C2	1.5360		2.3798	2.3546	2.3546	1.3543	1.3543	1.0922
F3	1.3354	2.3798		2.1768	2.1768	2.7676	2.7676	3.3112
F4	1.3425	2.3546	2.1768		2.1771	3.5161	2.7503	2.6385
F5	1.3425	2.3546	2.1768	2.1771		2.7503	3.5161	2.6385
F6	2.3541	1.3543	2.7676	3.5161	2.7503		2.2042	2.0052
F7	2.3541	1.3543	2.7676	2.7503	3.5161	2.2042		2.0052
H8	2.1779	1.0922	3.3112	2.6385	2.6385	2.0052	2.0052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.911	C1	C2	F7	108.911
C1	C2	H8	110.793	C2	C1	F3	111.755
C2	C1	F4	109.582	C2	C1	F5	109.582
F3	C1	F4	108.750	F3	C1	F5	108.750
F4	C1	F5	108.351	F6	C2	F7	108.932
F6	C2	H8	109.631	F7	C2	H8	109.631

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B3LYP/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	0.558
2	C	0.320
3	F	-0.184
4	F	-0.195
5	F	-0.195
6	F	-0.213
7	F	-0.213
8	H	0.122

	x	y	z	Total
	-1.515	-0.073	0.000	1.516
CHELPG
AIM
ESP

	x	y	z
x	3.429	0.046	0.000
y	0.046	3.412	0.000
z	0.000	0.000	3.604

<r²>	168.339
(<r²>)^1/2	12.975

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)