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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	-19.472512
Energy at 298.15K	-19.475183
HF Energy	-19.472512
Nuclear repulsion energy	10.813498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2820	2730	191.74
2	A'	1122	1087	15.80
3	A'	597	578	82.65

Atom	x (Å)	y (Å)
C1	0.027	1.653
Br2	0.027	-0.336
H3	-1.099	1.841

	C1	Br2	H3
C1		1.9894	1.1414
Br2	1.9894		2.4510
H3	1.1414	2.4510

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: B3LYP/CEP-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	-19.473218
Energy at 298.15K	-19.475890
HF Energy	-19.473218
Nuclear repulsion energy	11.042796

Number	Element	Mulliken
1	C	-0.198
2	Br	0.068
3	H	0.130

	x	y	z	Total
	-1.916	-0.112	0.000	1.919
CHELPG
AIM
ESP

	x	y	z
x	1.902	-0.278	0.000
y	-0.278	7.018	0.000
z	0.000	0.000	1.613

<r²>	29.977
(<r²>)^1/2	5.475

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: B3LYP/CEP-31G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")