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	hartrees
Energy at 0K	-576.034190
Energy at 298.15K	-576.037583
HF Energy	-576.034190
Nuclear repulsion energy	359.755952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	2968	20.72
2	A'	1440	1385	1.02
3	A'	1312	1261	164.01
4	A'	1202	1155	188.76
5	A'	1153	1109	141.85
6	A'	870	836	41.50
7	A'	727	699	33.51
8	A'	580	558	13.52
9	A'	521	501	6.91
10	A'	360	346	0.04
11	A'	240	231	3.50
12	A"	1373	1321	7.99
13	A"	1223	1176	392.82
14	A"	1156	1112	94.58
15	A"	583	561	0.50
16	A"	414	398	0.83
17	A"	208	200	2.17
18	A"	72	69	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.604	0.000
C2	-0.600	0.753	0.000
F3	1.442	-0.456	0.000
F4	-0.234	-1.299	1.083
F5	-0.234	-1.299	-1.083
F6	-0.234	1.443	-1.096
F7	-0.234	1.443	1.096
H8	-1.683	0.611	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5368	1.3289	1.3352	1.3352	2.3495	2.3495	2.1756
C2	1.5368		2.3724	2.3492	2.3492	1.3458	1.3458	1.0932
F3	1.3289	2.3724		2.1665	2.1665	2.7597	2.7597	3.3022
F4	1.3352	2.3492	2.1665		2.1667	3.5030	2.7427	2.6310
F5	1.3352	2.3492	2.1665	2.1667		2.7427	3.5030	2.6310
F6	2.3495	1.3458	2.7597	3.5030	2.7427		2.1917	1.9988
F7	2.3495	1.3458	2.7597	2.7427	3.5030	2.1917		1.9988
H8	2.1756	1.0932	3.3022	2.6310	2.6310	1.9988	1.9988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.006	C1	C2	F7	109.006
C1	C2	H8	110.494	C2	C1	F3	111.551
C2	C1	F4	109.565	C2	C1	F5	109.565
F3	C1	F4	108.822	F3	C1	F5	108.822
F4	C1	F5	108.456	F6	C2	F7	109.027
F6	C2	H8	109.641	F7	C2	H8	109.641

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B3PW91/cc-pVTZ

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	0.446
2	C	0.297
3	F	-0.143
4	F	-0.152
5	F	-0.152
6	F	-0.171
7	F	-0.171
8	H	0.046

	x	y	z	Total
	-1.448	-0.058	0.000	1.449
CHELPG
AIM
ESP

	x	y	z
x	3.900	0.022	0.000
y	0.022	4.000	0.000
z	0.000	0.000	4.094

<r²>	167.137
(<r²>)^1/2	12.928

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)