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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	-2612.321226
Energy at 298.15K	-2612.323954
HF Energy	-2612.321226
Nuclear repulsion energy	70.412277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2935	2816	74.38
2	A'	1179	1132	3.77
3	A'	692	664	73.30

Atom	x (Å)	y (Å)
C1	0.026	1.547
Br2	0.026	-0.315
H3	-1.067	1.757

	C1	Br2	H3
C1		1.8628	1.1133
Br2	1.8628		2.3436
H3	1.1133	2.3436

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: HSEh1PBE/6-311G*

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	-2612.324173
Energy at 298.15K	-2612.326887
HF Energy	-2612.324173
Nuclear repulsion energy	71.240249

Number	Element	Mulliken
1	C	-0.321
2	Br	0.091
3	H	0.230

	x	y	z	Total
	-1.539	-0.761	0.000	1.717
CHELPG
AIM
ESP

	x	y	z
x	2.897	-0.294	0.000
y	-0.294	6.275	0.000
z	0.000	0.000	2.370

<r²>	37.732
(<r²>)^1/2	6.143

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")