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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	-2609.641845
Energy at 298.15K	-2609.644575
HF Energy	-2609.641845
Nuclear repulsion energy	70.642755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2801	2770	70.27
2	A'	1116	1103	3.57
3	A'	705	697	51.84

Atom	x (Å)	y (Å)
C1	0.027	1.541
Br2	0.027	-0.314
H3	-1.096	1.730

	C1	Br2	H3
C1		1.8549	1.1383
Br2	1.8549		2.3313
H3	1.1383	2.3313

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: LSDA/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	-2609.634794
Energy at 298.15K	-2609.637499
HF Energy	-2609.634794
Nuclear repulsion energy	71.710339

Number	Element	Mulliken
1	C	-0.217
2	Br	0.092
3	H	0.125

	x	y	z	Total
	-1.391	-1.040	0.000	1.737
CHELPG
AIM
ESP

	x	y	z
x	2.980	-0.349	0.000
y	-0.349	6.033	0.000
z	0.000	0.000	2.304

<r²>	37.390
(<r²>)^1/2	6.115

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: LSDA/cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")