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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
2	1	yes	CS	³A^"

	hartrees
Energy at 0K	-2600.171411
Energy at 298.15K	-2600.174110
HF Energy	-2600.171411
Nuclear repulsion energy	66.595246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2896	2776	92.65
2	A'	1221	1170	12.42
3	A'	624	598	89.78

Atom	x (Å)	y (Å)
C1	0.026	1.645
Br2	0.026	-0.334
H3	-1.083	1.824

	C1	Br2	H3
C1		1.9796	1.1240
Br2	1.9796		2.4264
H3	1.1240	2.4264

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: M06-2X/3-21G

States and conformations

State 1 (¹A^')

State 2 (³A^")

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-2600.175232
Energy at 298.15K	-2600.177930
HF Energy	-2600.175232
Nuclear repulsion energy	68.473387

Number	Element	Mulliken
1	C	-0.304
2	Br	0.096
3	H	0.208

	x	y	z	Total
	-1.684	-0.160	0.000	1.691
CHELPG
AIM
ESP

	x	y	z
x	2.015	-0.428	0.000
y	-0.428	6.134	0.000
z	0.000	0.000	1.540

<r²>	40.349
(<r²>)^1/2	6.352

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: M06-2X/3-21G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")