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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	-2612.720084
Energy at 298.15K	-2612.722812
HF Energy	-2612.720084
Nuclear repulsion energy	70.333665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3028	3028	60.65
2	A'	1201	1201	3.93
3	A'	685	685	88.98

Atom	x (Å)	y (Å)
C1	0.026	1.550
Br2	0.026	-0.316
H3	-1.062	1.759

	C1	Br2	H3
C1		1.8657	1.1083
Br2	1.8657		2.3428
H3	1.1083	2.3428

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: M06-2X/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	-2612.717930
Energy at 298.15K	-2612.720654
HF Energy	-2612.717930
Nuclear repulsion energy	70.956412

Number	Element	Mulliken
1	C	-0.291
2	Br	0.060
3	H	0.231

	x	y	z	Total
	-1.557	-0.555	0.000	1.653
CHELPG
AIM
ESP

	x	y	z
x	2.805	-0.284	0.000
y	-0.284	6.179	0.000
z	0.000	0.000	2.326

<r²>	37.823
(<r²>)^1/2	6.150

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: M06-2X/6-311G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")