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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	-2608.203129
Energy at 298.15K	-2608.205855
HF Energy	-2608.203129
Nuclear repulsion energy	70.023229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	2888	50.83
2	A'	1264	1136	2.93
3	A'	676	607	99.82

Atom	x (Å)	y (Å)
C1	0.025	1.557
Br2	0.025	-0.318
H3	-1.041	1.787

	C1	Br2	H3
C1		1.8752	1.0908
Br2	1.8752		2.3596
H3	1.0908	2.3596

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: HF/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	-2608.232071
Energy at 298.15K	-2608.234796
HF Energy	-2608.232071
Nuclear repulsion energy	70.367732

Number	Element	Mulliken
1	C	-0.070
2	Br	-0.120
3	H	0.190

	x	y	z	Total
	-1.555	-0.043	0.000	1.555
CHELPG
AIM
ESP

	x	y	z
x	2.964	-0.360	0.000
y	-0.360	5.589	0.000
z	0.000	0.000	2.656

<r²>	37.820
(<r²>)^1/2	6.150

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: HF/6-31G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")