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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	-2612.825910
Energy at 298.15K	-2612.828646
HF Energy	-2612.825910
Nuclear repulsion energy	70.884522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2958	2830	37.85
2	A'	1168	1117	4.92
3	A'	704	674	67.34

Atom	x (Å)	y (Å)
C1	0.026	1.534
Br2	0.026	-0.312
H3	-1.062	1.734

	C1	Br2	H3
C1		1.8464	1.1063
Br2	1.8464		2.3176
H3	1.1063	2.3176

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-2612.823445
Energy at 298.15K	-2612.826160
HF Energy	-2612.823445
Nuclear repulsion energy	71.467571

Number	Element	Mulliken
1	C	-0.611
2	Br	0.276
3	H	0.335

	x	y	z	Total
	-1.364	-0.759	0.000	1.561
CHELPG
AIM
ESP

	x	y	z
x	4.617	-0.052	0.000
y	-0.052	7.312	0.000
z	0.000	0.000	4.253

<r²>	37.465
(<r²>)^1/2	6.121

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")