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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	-2610.291577
Energy at 298.15K	-2610.294305
HF Energy	-2610.291577
Nuclear repulsion energy	70.640018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2952	2812	54.98
2	A'	1181	1125	7.62
3	A'	687	655	81.31

Atom	x (Å)	y (Å)
C1	0.026	1.539
Br2	0.026	-0.313
H3	-1.068	1.734

	C1	Br2	H3
C1		1.8529	1.1110
Br2	1.8529		2.3214
H3	1.1110	2.3214

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: wB97X-D/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	-2610.290519
Energy at 298.15K	-2610.293234
HF Energy	-2610.290519
Nuclear repulsion energy	71.294814

Number	Element	Mulliken
1	C	-0.129
2	Br	-0.009
3	H	0.139

	x	y	z	Total
	-1.557	-0.744	0.000	1.725
CHELPG
AIM
ESP

	x	y	z
x	3.653	-0.104	0.000
y	-0.104	6.736	0.000
z	0.000	0.000	3.186

<r²>	37.712
(<r²>)^1/2	6.141

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")