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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	-2609.726888
Energy at 298.15K	-2609.729562
HF Energy	-2609.726888
Nuclear repulsion energy	67.288139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2836	2711	118.12
2	A'	1179	1127	10.25
3	A'	589	563	82.73

Atom	x (Å)	y (Å)
C1	0.026	1.625
Br2	0.026	-0.331
H3	-1.086	1.820

	C1	Br2	H3
C1		1.9556	1.1289
Br2	1.9556		2.4208
H3	1.1289	2.4208

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	-2609.737154
Energy at 298.15K	-2609.739842
HF Energy	-2609.737154
Nuclear repulsion energy	69.439296

Number	Element	Mulliken
1	C	-0.261
2	Br	0.088
3	H	0.173

	x	y	z	Total
	-1.715	-0.188	0.000	1.725
CHELPG
AIM
ESP

	x	y	z
x	2.203	-0.418	0.000
y	-0.418	6.186	0.000
z	0.000	0.000	1.623

<r²>	39.808
(<r²>)^1/2	6.309

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^")