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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	-2609.808734
Energy at 298.15K	-2609.811439
HF Energy	-2609.808734
Nuclear repulsion energy	69.513822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2780	2741	93.40
2	A'	1161	1144	2.73
3	A'	652	643	53.44

Atom	x (Å)	y (Å)
C1	0.027	1.570
Br2	0.027	-0.319
H3	-1.091	1.752

	C1	Br2	H3
C1		1.8887	1.1320
Br2	1.8887		2.3532
H3	1.1320	2.3532

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: PBEPBE/6-31G*

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	-2609.805133
Energy at 298.15K	-2609.807826
HF Energy	-2609.805133
Nuclear repulsion energy	70.823472

Number	Element	Mulliken
1	C	-0.171
2	Br	0.004
3	H	0.167

	x	y	z	Total
	-1.285	-0.785	0.000	1.506
CHELPG
AIM
ESP

	x	y	z
x	3.270	-0.353	0.000
y	-0.353	6.083	0.000
z	0.000	0.000	2.591

<r²>	38.011
(<r²>)^1/2	6.165

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: PBEPBE/6-31G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")