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	hartrees
Energy at 0K	-575.494537
Energy at 298.15K	-575.497700
HF Energy	-575.494537
Nuclear repulsion energy	355.544320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2993	2976	31.72
2	A'	1374	1366	1.70
3	A'	1260	1252	165.49
4	A'	1149	1142	199.98
5	A'	1101	1095	119.60
6	A'	831	826	43.61
7	A'	690	686	28.89
8	A'	552	549	12.00
9	A'	496	493	5.72
10	A'	344	342	0.02
11	A'	226	225	3.29
12	A"	1309	1301	15.15
13	A"	1174	1168	384.64
14	A"	1104	1098	83.78
15	A"	554	551	0.31
16	A"	392	390	0.69
17	A"	194	193	2.24
18	A"	57	56	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.605	0.000
C2	-0.606	0.755	0.000
F3	1.461	-0.454	0.000
F4	-0.237	-1.313	1.098
F5	-0.237	-1.313	-1.098
F6	-0.237	1.456	-1.111
F7	-0.237	1.456	1.111
H8	-1.709	0.608	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5424	1.3483	1.3549	1.3549	2.3684	2.3684	2.1951
C2	1.5424		2.3948	2.3710	2.3710	1.3643	1.3643	1.1123
F3	1.3483	2.3948		2.1966	2.1966	2.7863	2.7863	3.3427
F4	1.3549	2.3710	2.1966		2.1967	3.5424	2.7693	2.6579
F5	1.3549	2.3710	2.1966	2.1967		2.7693	3.5424	2.6579
F6	2.3684	1.3643	2.7863	3.5424	2.7693		2.2214	2.0298
F7	2.3684	1.3643	2.7863	2.7693	3.5424	2.2214		2.0298
H8	2.1951	1.1123	3.3427	2.6579	2.6579	2.0298	2.0298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.982	C1	C2	F7	108.982
C1	C2	H8	110.515	C2	C1	F3	111.705
C2	C1	F4	109.672	C2	C1	F5	109.672
F3	C1	F4	108.699	F3	C1	F5	108.699
F4	C1	F5	108.322	F6	C2	F7	108.997
F6	C2	H8	109.669	F7	C2	H8	109.669

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.353
2	C	0.300
3	F	-0.121
4	F	-0.131
5	F	-0.131
6	F	-0.154
7	F	-0.154
8	H	0.038

	x	y	z	Total
	-1.282	-0.049	0.000	1.282
CHELPG
AIM
ESP

	x	y	z
x	3.544	0.035	0.000
y	0.035	3.502	0.000
z	0.000	0.000	3.657

<r²>	170.049
(<r²>)^1/2	13.040

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)