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	hartrees
Energy at 0K	-5261.096629
Energy at 298.15K
HF Energy	-5261.096629
Nuclear repulsion energy	466.548428

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'	3178	3079	7.23	99.00	0.26	0.41
2	A'	1314	1273	15.76	8.73	0.75	0.86
3	A'	1103	1069	153.51	1.71	0.55	0.71
4	A'	584	566	28.70	12.08	0.19	0.33
5	A'	324	314	2.16	6.84	0.29	0.45
6	A'	159	154	0.08	7.73	0.56	0.72
7	A"	1196	1159	95.01	7.66	0.75	0.86
8	A"	660	640	232.13	5.90	0.75	0.86
9	A"	269	261	0.41	3.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.104	0.814	0.000
H2	-1.035	1.373	0.000
F3	0.993	1.652	0.000
Br4	-0.104	-0.302	1.660
Br5	-0.104	-0.302	-1.660

	C1	H2	F3	Br4	Br5
C1		1.0857	1.3809	1.9997	1.9997
H2	1.0857		2.0471	2.5348	2.5348
F3	1.3809	2.0471		2.7886	2.7886
Br4	1.9997	2.5348	2.7886		3.3192
Br5	1.9997	2.5348	2.7886	3.3192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	111.624	H2	C1	Br4	106.695
H2	C1	Br5	106.695	F3	C1	Br4	109.798
F3	C1	Br5	109.798	Br4	C1	Br5	112.183

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: TPSSh/3-21G

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	-0.319
2	H	0.316
3	F	-0.226
4	Br	0.115
5	Br	0.115

	x	y	z	Total
	-1.323	0.612	0.000	1.457
CHELPG
AIM
ESP

	x	y	z
x	2.488	0.268	0.000
y	0.268	4.183	0.000
z	0.000	0.000	8.519

<r²>	269.781
(<r²>)^1/2	16.425

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: TPSSh/3-21G

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)