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	hartrees
Energy at 0K	-5285.997220
Energy at 298.15K
HF Energy	-5285.997220
Nuclear repulsion energy	477.533550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3075	3038	0.29	79.09	0.23	0.37
2	A'	1260	1245	9.47	3.75	0.60	0.75
3	A'	1047	1034	185.61	1.14	0.75	0.86
4	A'	600	592	24.25	9.68	0.08	0.14
5	A'	346	342	0.36	5.72	0.15	0.27
6	A'	161	159	0.01	4.03	0.43	0.60
7	A"	1131	1118	69.70	0.98	0.75	0.86
8	A"	658	650	213.42	3.52	0.75	0.86
9	A"	284	280	0.64	2.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.102	0.793	0.000
H2	-1.022	1.383	0.000
F3	0.977	1.610	0.000
Br4	-0.102	-0.295	1.620
Br5	-0.102	-0.295	-1.620

	C1	H2	F3	Br4	Br5
C1		1.0932	1.3542	1.9511	1.9511
H2	1.0932		2.0127	2.5071	2.5071
F3	1.3542	2.0127		2.7237	2.7237
Br4	1.9511	2.5071	2.7237		3.2400
Br5	1.9511	2.5071	2.7237	3.2400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.189	H2	C1	Br4	107.511
H2	C1	Br5	107.511	F3	C1	Br4	109.661
F3	C1	Br5	109.661	Br4	C1	Br5	112.260

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: PBEPBE/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	0.055
2	H	0.157
3	F	-0.109
4	Br	-0.051
5	Br	-0.051

	x	y	z	Total
	-0.979	0.489	0.000	1.095
CHELPG
AIM
ESP

	x	y	z
x	6.074	0.241	0.000
y	0.241	7.161	0.000
z	0.000	0.000	10.974

<r²>	258.740
(<r²>)^1/2	16.085

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)