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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	-2609.861807
Energy at 298.15K	-2609.864530
HF Energy	-2609.861807
Nuclear repulsion energy	70.301955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2932	2788	74.61
2	A'	1196	1137	3.49
3	A'	683	650	67.52

Atom	x (Å)	y (Å)
C1	0.026	1.551
Br2	0.026	-0.316
H3	-1.072	1.751

	C1	Br2	H3
C1		1.8663	1.1162
Br2	1.8663		2.3403
H3	1.1162	2.3403

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: HSEh1PBE/6-31G*

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	-2609.865090
Energy at 298.15K	-2609.867800
HF Energy	-2609.865090
Nuclear repulsion energy	71.233378

Number	Element	Mulliken
1	C	-0.159
2	Br	-0.023
3	H	0.182

	x	y	z	Total
	-1.388	-0.665	0.000	1.539
CHELPG
AIM
ESP

	x	y	z
x	3.162	-0.351	0.000
y	-0.351	5.916	0.000
z	0.000	0.000	2.612

<r²>	37.522
(<r²>)^1/2	6.125

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")