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	hartrees
Energy at 0K	-573.743725
Energy at 298.15K	-573.747495
HF Energy	-573.743725
Nuclear repulsion energy	364.905989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	2992	21.42
2	A'	1610	1463	0.88
3	A'	1460	1327	240.93
4	A'	1348	1225	198.60
5	A'	1263	1147	204.39
6	A'	952	865	56.06
7	A'	801	728	49.59
8	A'	640	581	19.70
9	A'	579	526	13.20
10	A'	396	359	0.18
11	A'	268	244	5.60
12	A"	1534	1394	17.29
13	A"	1385	1258	421.97
14	A"	1295	1177	162.88
15	A"	645	586	1.67
16	A"	460	418	1.63
17	A"	232	210	3.72
18	A"	81	74	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.602	0.000
C2	-0.593	0.751	0.000
F3	1.419	-0.463	0.000
F4	-0.230	-1.284	1.063
F5	-0.230	-1.284	-1.063
F6	-0.230	1.431	-1.076
F7	-0.230	1.431	1.076
H8	-1.663	0.610	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5306	1.3049	1.3108	1.3108	2.3275	2.3275	2.1578
C2	1.5306		2.3499	2.3245	2.3245	1.3239	1.3239	1.0798
F3	1.3049	2.3499		2.1267	2.1267	2.7324	2.7324	3.2639
F4	1.3108	2.3245	2.1267		2.1263	3.4567	2.7150	2.6023
F5	1.3108	2.3245	2.1267	2.1263		2.7150	3.4567	2.6023
F6	2.3275	1.3239	2.7324	3.4567	2.7150		2.1529	1.9717
F7	2.3275	1.3239	2.7324	2.7150	3.4567	2.1529		1.9717
H8	2.1578	1.0798	3.2639	2.6023	2.6023	1.9717	1.9717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.039	C1	C2	F7	109.039
C1	C2	H8	110.312	C2	C1	F3	111.695
C2	C1	F4	109.549	C2	C1	F5	109.549
F3	C1	F4	108.789	F3	C1	F5	108.789
F4	C1	F5	108.404	F6	C2	F7	108.802
F6	C2	H8	109.810	F7	C2	H8	109.810

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: HF/TZVP

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	0.586
2	C	0.392
3	F	-0.198
4	F	-0.210
5	F	-0.210
6	F	-0.228
7	F	-0.228
8	H	0.095

	x	y	z	Total
	-1.783	-0.068	0.000	1.784
CHELPG
AIM
ESP

	x	y	z
x	3.354	0.052	0.000
y	0.052	3.368	0.000
z	0.000	0.000	3.507

<r²>	164.017
(<r²>)^1/2	12.807

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)