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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	-51.216944
Energy at 298.15K	-51.219612
HF Energy	-51.216944
Nuclear repulsion energy	15.597540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	2845	91.57
2	A'	1204	1084	7.08
3	A'	580	522	107.72

Atom	x (Å)	y (Å)
C1	0.026	1.646
Br2	0.026	-0.336
H3	-1.047	1.892

	C1	Br2	H3
C1		1.9817	1.1009
Br2	1.9817		2.4729
H3	1.1009	2.4729

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: HF/LANL2DZ

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	-51.254853
Energy at 298.15K	-51.257545
HF Energy	-51.254853
Nuclear repulsion energy	15.953832

Number	Element	Mulliken
1	C	-0.123
2	Br	-0.046
3	H	0.169

	x	y	z	Total
	-2.030	0.678	0.000	2.140
CHELPG
AIM
ESP

	x	y	z
x	1.562	-0.355	0.000
y	-0.355	6.397	0.000
z	0.000	0.000	1.415

<r²>	35.532
(<r²>)^1/2	5.961

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: HF/LANL2DZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")