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	hartrees
Energy at 0K	-2912.193947
Energy at 298.15K
HF Energy	-2912.193947
Nuclear repulsion energy	368.030624

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	1095	1047	569.09	3.33	0.74	0.85
2	A₁	773	740	54.00	5.02	0.02	0.03
3	A₁	349	334	0.48	6.65	0.34	0.51
4	E	1237	1183	318.52	0.51	0.75	0.86
4	E	1237	1183	318.43	0.52	0.75	0.86
5	E	556	532	1.74	1.15	0.75	0.86
5	E	556	532	1.74	1.15	0.75	0.86
6	E	304	291	0.03	1.37	0.75	0.86
6	E	304	291	0.03	1.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.815
Br2	0.000	0.000	1.119
F3	0.000	1.240	-1.270
F4	1.073	-0.620	-1.270
F5	-1.073	-0.620	-1.270

	C1	Br2	F3	F4	F5
C1		1.9344	1.3205	1.3205	1.3205
Br2	1.9344		2.6919	2.6919	2.6919
F3	1.3205	2.6919		2.1470	2.1470
F4	1.3205	2.6919	2.1470		2.1470
F5	1.3205	2.6919	2.1470	2.1470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.163	Br2	C1	F4	110.163
Br2	C1	F5	110.163	F3	C1	F4	108.770
F3	C1	F5	108.770	F4	C1	F5	108.770

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: B1B95/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	0.380
2	Br	-0.040
3	F	-0.113
4	F	-0.113
5	F	-0.113

	x	y	z	Total
	0.000	0.000	0.566	0.566
CHELPG
AIM
ESP

	x	y	z
x	3.635	0.000	0.000
y	0.000	3.635	-0.000
z	0.000	-0.000	5.973

<r²>	156.995
(<r²>)^1/2	12.530

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)