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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	-2612.723831
Energy at 298.15K	-2612.726544
HF Energy	-2612.723831
Nuclear repulsion energy	69.761673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2910	2813	70.23
2	A'	1158	1119	4.13
3	A'	659	637	70.05

Atom	x (Å)	y (Å)
C1	0.026	1.564
Br2	0.026	-0.318
H3	-1.068	1.763

	C1	Br2	H3
C1		1.8825	1.1124
Br2	1.8825		2.3520
H3	1.1124	2.3520

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: B3LYP/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	-2612.719748
Energy at 298.15K	-2612.722451
HF Energy	-2612.719748
Nuclear repulsion energy	70.765999

Number	Element	Mulliken
1	C	-0.209
2	Br	0.070
3	H	0.139

	x	y	z	Total
	-1.495	-0.688	0.000	1.646
CHELPG
AIM
ESP

	x	y	z
x	2.924	-0.307	0.000
y	-0.307	6.387	0.000
z	0.000	0.000	2.389

<r²>	38.155
(<r²>)^1/2	6.177

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: B3LYP/6-311G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")