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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	-2610.490481
Energy at 298.15K	-2610.493229
HF Energy	-2610.490481
Nuclear repulsion energy	71.159745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2999	2856	47.93
2	A'	1177	1121	4.42
3	A'	735	700	65.64

Atom	x (Å)	y (Å)
C1	0.026	1.530
Br2	0.026	-0.312
H3	-1.064	1.743

	C1	Br2	H3
C1		1.8417	1.1108
Br2	1.8417		2.3259
H3	1.1108	2.3259

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: M06-2X/6-31G(2df,p)

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	-2610.487230
Energy at 298.15K	-2610.489964
HF Energy	-2610.487230
Nuclear repulsion energy	71.756520

Number	Element	Mulliken
1	C	-0.251
2	Br	0.069
3	H	0.182

	x	y	z	Total
	-1.259	-0.554	0.000	1.376
CHELPG
AIM
ESP

	x	y	z
x	3.723	-0.306	0.000
y	-0.306	6.138	0.000
z	0.000	0.000	3.268

<r²>	37.011
(<r²>)^1/2	6.084

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")