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	hartrees
Energy at 0K	-2688.199847
Energy at 298.15K	-2688.203746
HF Energy	-2688.199847
Nuclear repulsion energy	143.379647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3037	2938	12.69
2	A'	1852	1791	466.07
3	A'	1292	1250	54.96
4	A'	633	612	168.31
5	A'	352	340	13.29
6	A"	911	882	4.58

Atom	x (Å)	y (Å)
C1	0.374	-1.216
O2	-0.463	-2.043
H3	1.457	-1.374
Br4	0.000	0.715

	C1	O2	H3	Br4
C1		1.1761	1.0950	1.9660
O2	1.1761		2.0330	2.7956
H3	1.0950	2.0330		2.5464
Br4	1.9660	2.7956	2.5464

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	C1	H3	127.021		O2	C1	Br4	123.717
H3	C1	Br4	109.261

All results from a given calculation for COHBr (Formyl bromide)

using model chemistry: B3LYP/aug-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	-0.003
2	O	-0.381
3	H	0.377
4	Br	0.007

	x	y	z	Total
	1.783	0.021	0.000	1.783
CHELPG
AIM
ESP

	x	y	z
x	5.304	-0.049	0.000
y	-0.049	8.360	0.000
z	0.000	0.000	4.427

<r²>	0.000
(<r²>)^1/2	0.000