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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	-2599.997503
Energy at 298.15K	-2600.000228
HF Energy	-2599.997503
Nuclear repulsion energy	69.580474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2795	2683	91.71
2	A'	1185	1137	8.32
3	A'	683	656	66.35

Atom	x (Å)	y (Å)
C1	0.026	1.566
Br2	0.026	-0.319
H3	-1.083	1.773

	C1	Br2	H3
C1		1.8852	1.1285
Br2	1.8852		2.3683
H3	1.1285	2.3683

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: HSEh1PBE/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	-2600.005542
Energy at 298.15K	-2600.008264
HF Energy	-2600.005542
Nuclear repulsion energy	70.874474

Number	Element	Mulliken
1	C	-0.213
2	Br	0.010
3	H	0.202

	x	y	z	Total
	-1.507	-0.849	0.000	1.730
CHELPG
AIM
ESP

	x	y	z
x	2.861	-0.405	0.000
y	-0.405	5.745	0.000
z	0.000	0.000	2.342

<r²>	38.030
(<r²>)^1/2	6.167

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")