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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	-2609.649414
Energy at 298.15K	-2609.652145
HF Energy	-2609.649414
Nuclear repulsion energy	70.861081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2823	2791	45.07
2	A'	1113	1101	4.37
3	A'	708	700	47.44

Atom	x (Å)	y (Å)
C1	0.027	1.535
Br2	0.027	-0.313
H3	-1.088	1.740

	C1	Br2	H3
C1		1.8481	1.1336
Br2	1.8481		2.3360
H3	1.1336	2.3360

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: LSDA/aug-cc-pVDZ

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	-2609.640879
Energy at 298.15K	-2609.643585
HF Energy	-2609.640879
Nuclear repulsion energy	71.785130

Number	Element	Mulliken
1	C	-0.361
2	Br	0.389
3	H	-0.028

	x	y	z	Total
	-1.306	-1.004	0.000	1.647
CHELPG
AIM
ESP

	x	y	z
x	4.579	-0.043	0.000
y	-0.043	7.389	0.000
z	0.000	0.000	3.980

<r²>	37.602
(<r²>)^1/2	6.132

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")