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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	-2610.270893
Energy at 298.15K	-2610.273600
HF Energy	-2610.270893
Nuclear repulsion energy	69.597113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2901	2787	74.08
2	A'	1171	1125	2.99
3	A'	651	625	65.28

Atom	x (Å)	y (Å)
C1	0.026	1.568
Br2	0.026	-0.319
H3	-1.074	1.759

	C1	Br2	H3
C1		1.8875	1.1164
Br2	1.8875		2.3512
H3	1.1164	2.3512

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: B3LYP/6-31G**

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	-2610.266538
Energy at 298.15K	-2610.269238
HF Energy	-2610.266538
Nuclear repulsion energy	70.716774

Number	Element	Mulliken
1	C	-0.100
2	Br	-0.030
3	H	0.130

	x	y	z	Total
	-1.342	-0.585	0.000	1.465
CHELPG
AIM
ESP

	x	y	z
x	3.164	-0.362	0.000
y	-0.362	5.988	0.000
z	0.000	0.000	2.604

<r²>	37.939
(<r²>)^1/2	6.159

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: B3LYP/6-31G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")