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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	-2600.143231
Energy at 298.15K	-2600.145917
HF Energy	-2600.143231
Nuclear repulsion energy	66.476938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2781	2683	115.84
2	A'	1192	1150	10.00
3	A'	606	584	69.22

Atom	x (Å)	y (Å)
C1	0.027	1.648
Br2	0.027	-0.335
H3	-1.088	1.825

	C1	Br2	H3
C1		1.9829	1.1287
Br2	1.9829		2.4306
H3	1.1287	2.4306

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: B3LYP/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	-2600.143066
Energy at 298.15K	-2600.145736
HF Energy	-2600.143066
Nuclear repulsion energy	68.489783

Number	Element	Mulliken
1	C	-0.318
2	Br	0.120
3	H	0.198

	x	y	z	Total
	-1.622	-0.435	0.000	1.679
CHELPG
AIM
ESP

	x	y	z
x	2.059	-0.450	0.000
y	-0.450	6.023	0.000
z	0.000	0.000	1.546

<r²>	40.306
(<r²>)^1/2	6.349

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: B3LYP/3-21G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")