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	hartrees
Energy at 0K	-573.774573
Energy at 298.15K	-573.778329
HF Energy	-573.774573
Nuclear repulsion energy	365.294320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	2972	23.77
2	A'	1611	1461	1.04
3	A'	1459	1323	222.24
4	A'	1347	1221	193.69
5	A'	1264	1145	187.49
6	A'	954	865	52.34
7	A'	800	725	45.17
8	A'	637	577	18.07
9	A'	575	522	11.40
10	A'	395	358	0.13
11	A'	266	241	4.69
12	A"	1521	1379	14.86
13	A"	1383	1253	409.34
14	A"	1294	1173	149.04
15	A"	644	584	1.46
16	A"	459	416	1.38
17	A"	229	208	2.88
18	A"	85	77	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.118	-0.600	0.000
C2	-0.593	0.751	0.000
F3	1.416	-0.464	0.000
F4	-0.229	-1.287	1.060
F5	-0.229	-1.287	-1.060
F6	-0.229	1.434	-1.074
F7	-0.229	1.434	1.074
H8	-1.664	0.621	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5274	1.3043	1.3100	1.3100	2.3264	2.3264	2.1608
C2	1.5274		2.3476	2.3260	2.3260	1.3238	1.3238	1.0786
F3	1.3043	2.3476		2.1224	2.1224	2.7311	2.7311	3.2651
F4	1.3100	2.3260	2.1224		2.1209	3.4579	2.7205	2.6124
F5	1.3100	2.3260	2.1224	2.1209		2.7205	3.4579	2.6124
F6	2.3264	1.3238	2.7311	3.4579	2.7205		2.1481	1.9681
F7	2.3264	1.3238	2.7311	2.7205	3.4579	2.1481		1.9681
H8	2.1608	1.0786	3.2651	2.6124	2.6124	1.9681	1.9681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.153	C1	C2	F7	109.153
C1	C2	H8	110.850	C2	C1	F3	111.761
C2	C1	F4	109.885	C2	C1	F5	109.885
F3	C1	F4	108.560	F3	C1	F5	108.560
F4	C1	F5	108.102	F6	C2	F7	108.460
F6	C2	H8	109.592	F7	C2	H8	109.592

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: HF/Def2TZVPP

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	0.671
2	C	0.465
3	F	-0.224
4	F	-0.233
5	F	-0.233
6	F	-0.244
7	F	-0.244
8	H	0.043

	x	y	z	Total
	-1.667	-0.059	0.000	1.668
CHELPG
AIM
ESP

	x	y	z
x	3.595	0.031	0.000
y	0.031	3.661	0.000
z	0.000	0.000	3.754

<r²>	163.377
(<r²>)^1/2	12.782

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)