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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	-2610.410450
Energy at 298.15K	-2610.413191
HF Energy	-2610.410450
Nuclear repulsion energy	71.067505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2915	2803	51.63
2	A'	1157	1112	4.36
3	A'	722	694	52.94

Atom	x (Å)	y (Å)
C1	0.026	1.531
Br2	0.026	-0.312
H3	-1.070	1.744

	C1	Br2	H3
C1		1.8437	1.1162
Br2	1.8437		2.3302
H3	1.1162	2.3302

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: B3PW91/6-31G(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	-2610.411430
Energy at 298.15K	-2610.414156
HF Energy	-2610.411430
Nuclear repulsion energy	71.916207

Number	Element	Mulliken
1	C	-0.285
2	Br	0.097
3	H	0.188

	x	y	z	Total
	-1.246	-0.700	0.000	1.429
CHELPG
AIM
ESP

	x	y	z
x	3.825	-0.302	0.000
y	-0.302	6.288	0.000
z	0.000	0.000	3.332

<r²>	36.981
(<r²>)^1/2	6.081

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")