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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	-2610.695719
Energy at 298.15K	-2610.698454
HF Energy	-2610.695719
Nuclear repulsion energy	70.146214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	2881	39.88
2	A'	1233	1120	3.67
3	A'	688	625	102.32

Atom	x (Å)	y (Å)
C1	0.025	1.554
Br2	0.025	-0.317
H3	-1.042	1.788

	C1	Br2	H3
C1		1.8710	1.0931
Br2	1.8710		2.3604
H3	1.0931	2.3604

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: HF/6-311G**

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	-2610.724036
Energy at 298.15K	-2610.726769
HF Energy	-2610.724036
Nuclear repulsion energy	70.397609

Number	Element	Mulliken
1	C	-0.114
2	Br	-0.018
3	H	0.132

	x	y	z	Total
	-1.654	-0.117	0.000	1.658
CHELPG
AIM
ESP

	x	y	z
x	2.690	-0.307	0.000
y	-0.307	5.860	0.000
z	0.000	0.000	2.405

<r²>	37.966
(<r²>)^1/2	6.162

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: HF/6-311G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")