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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	-2612.298828
Energy at 298.15K	-2612.301546
HF Energy	-2612.298828
Nuclear repulsion energy	70.208616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2809	2775	63.61
2	A'	1129	1116	3.07
3	A'	678	670	49.26

Atom	x (Å)	y (Å)
C1	0.026	1.548
Br2	0.026	-0.315
H3	-1.077	1.734

	C1	Br2	H3
C1		1.8627	1.1190
Br2	1.8627		2.3269
H3	1.1190	2.3269

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: PBEPBE/Def2TZVPP

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	-2612.294939
Energy at 298.15K	-2612.297635
HF Energy	-2612.294939
Nuclear repulsion energy	71.235677

Number	Element	Mulliken
1	C	-0.229
2	Br	0.093
3	H	0.136

	x	y	z	Total
	-1.289	-0.928	0.000	1.588
CHELPG
AIM
ESP

	x	y	z
x	4.068	-0.177	0.000
y	-0.177	7.109	0.000
z	0.000	0.000	3.498

<r²>	37.926
(<r²>)^1/2	6.158

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")