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	hartrees
Energy at 0K	-2908.637589
Energy at 298.15K
HF Energy	-2908.637589
Nuclear repulsion energy	372.322493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	1216	1100	670.00	5.53	0.60	0.75
2	A₁	840	760	52.21	5.04	0.03	0.06
3	A₁	384	347	0.03	6.49	0.31	0.47
4	E	1384	1252	355.58	0.58	0.75	0.86
4	E	1384	1252	355.58	0.58	0.75	0.86
5	E	604	546	3.92	1.08	0.75	0.86
5	E	604	546	3.92	1.08	0.75	0.86
6	E	337	305	0.10	1.27	0.75	0.86
6	E	337	305	0.10	1.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.807
Br2	0.000	0.000	1.109
F3	0.000	1.222	-1.258
F4	1.058	-0.611	-1.258
F5	-1.058	-0.611	-1.258

	C1	Br2	F3	F4	F5
C1		1.9157	1.3024	1.3024	1.3024
Br2	1.9157		2.6640	2.6640	2.6640
F3	1.3024	2.6640		2.1158	2.1158
F4	1.3024	2.6640	2.1158		2.1158
F5	1.3024	2.6640	2.1158	2.1158

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.292	Br2	C1	F4	110.292
Br2	C1	F5	110.292	F3	C1	F4	108.638
F3	C1	F5	108.638	F4	C1	F5	108.638

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: HF/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	0.716
2	Br	-0.022
3	F	-0.231
4	F	-0.231
5	F	-0.231

	x	y	z	Total
	0.000	0.000	0.559	0.559
CHELPG
AIM
ESP

<r²>	154.205
(<r²>)^1/2	12.418

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)