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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	-2612.346283
Energy at 298.15K	-2612.349017
HF Energy	-2612.346283
Nuclear repulsion energy	70.422475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2929	2816	64.01
2	A'	1158	1113	3.04
3	A'	703	676	68.89

Atom	x (Å)	y (Å)
C1	0.026	1.547
Br2	0.026	-0.315
H3	-1.080	1.746

	C1	Br2	H3
C1		1.8620	1.1244
Br2	1.8620		2.3397
H3	1.1244	2.3397

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: PBE1PBE/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	-2612.348504
Energy at 298.15K	-2612.351220
HF Energy	-2612.348504
Nuclear repulsion energy	71.184360

Number	Element	Mulliken
1	C	-0.163
2	Br	0.051
3	H	0.112

	x	y	z	Total
	-1.430	-0.749	0.000	1.614
CHELPG
AIM
ESP

	x	y	z
x	2.879	-0.336	0.000
y	-0.336	6.019	0.000
z	0.000	0.000	2.323

<r²>	37.524
(<r²>)^1/2	6.126

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")