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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	-2612.329858
Energy at 298.15K	-2612.332589
HF Energy	-2612.329858
Nuclear repulsion energy	70.332130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2925	2814	65.90
2	A'	1157	1113	3.00
3	A'	697	671	68.56

Atom	x (Å)	y (Å)
C1	0.026	1.549
Br2	0.026	-0.316
H3	-1.080	1.748

	C1	Br2	H3
C1		1.8646	1.1243
Br2	1.8646		2.3417
H3	1.1243	2.3417

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: HSEh1PBE/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	-2612.332131
Energy at 298.15K	-2612.334845
HF Energy	-2612.332131
Nuclear repulsion energy	71.120674

Number	Element	Mulliken
1	C	-0.163
2	Br	0.052
3	H	0.111

	x	y	z	Total
	-1.427	-0.748	0.000	1.612
CHELPG
AIM
ESP

	x	y	z
x	2.884	-0.338	0.000
y	-0.338	6.036	0.000
z	0.000	0.000	2.323

<r²>	37.586
(<r²>)^1/2	6.131

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")