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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	-2610.269049
Energy at 298.15K	-2610.271754
HF Energy	-2610.269049
Nuclear repulsion energy	69.537764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2907	2785	78.79
2	A'	1191	1141	2.82
3	A'	648	620	66.27

Atom	x (Å)	y (Å)
C1	0.026	1.569
Br2	0.026	-0.319
H3	-1.073	1.764

	C1	Br2	H3
C1		1.8889	1.1165
Br2	1.8889		2.3555
H3	1.1165	2.3555

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: B3LYPultrafine/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	-2610.264572
Energy at 298.15K	-2610.267268
HF Energy	-2610.264572
Nuclear repulsion energy	70.696485

Number	Element	Mulliken
1	C	-0.138
2	Br	-0.028
3	H	0.166

	x	y	z	Total
	-1.356	-0.588	0.000	1.478
CHELPG
AIM
ESP

	x	y	z
x	3.153	-0.360	0.000
y	-0.360	5.983	0.000
z	0.000	0.000	2.594

<r²>	37.991
(<r²>)^1/2	6.164

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")