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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	-2609.882866
Energy at 298.15K	-2609.885592
HF Energy	-2609.882866
Nuclear repulsion energy	70.387945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2935	2789	72.80
2	A'	1197	1137	3.56
3	A'	688	654	67.81

Atom	x (Å)	y (Å)
C1	0.026	1.548
Br2	0.026	-0.315
H3	-1.072	1.749

	C1	Br2	H3
C1		1.8638	1.1163
Br2	1.8638		2.3386
H3	1.1163	2.3386

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: PBE1PBE/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	-2609.886091
Energy at 298.15K	-2609.888803
HF Energy	-2609.886091
Nuclear repulsion energy	71.288611

Number	Element	Mulliken
1	C	-0.160
2	Br	-0.023
3	H	0.183

	x	y	z	Total
	-1.392	-0.668	0.000	1.544
CHELPG
AIM
ESP

	x	y	z
x	3.156	-0.349	0.000
y	-0.349	5.900	0.000
z	0.000	0.000	2.608

<r²>	37.462
(<r²>)^1/2	6.121

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: PBE1PBE/6-31G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")