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	hartrees
Energy at 0K	-2685.627324
Energy at 298.15K	-2685.631270
HF Energy	-2685.627324
Nuclear repulsion energy	144.758183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	2953	16.51
2	A'	1889	1800	486.56
3	A'	1346	1282	60.53
4	A'	668	636	185.20
5	A'	378	360	7.69
6	A"	914	871	4.78

Atom	x (Å)	y (Å)
C1	0.375	-1.199
O2	-0.464	-2.029
H3	1.461	-1.363
Br4	0.000	0.708

	C1	O2	H3	Br4
C1		1.1807	1.0983	1.9434
O2	1.1807		2.0373	2.7762
H3	1.0983	2.0373		2.5347
Br4	1.9434	2.7762	2.5347

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	C1	H3	126.713		O2	C1	Br4	123.552
H3	C1	Br4	109.735

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.185
2	O	-0.249
3	H	0.189
4	Br	-0.125

	x	y	z	Total
	1.947	0.205	0.000	1.958
CHELPG
AIM
ESP

	x	y	z
x	4.344	0.017	0.000
y	0.017	7.521	0.000
z	0.000	0.000	3.298

<r²>	83.914
(<r²>)^1/2	9.160