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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	-2609.982633
Energy at 298.15K	-2609.985361
HF Energy	-2609.982633
Nuclear repulsion energy	70.554745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2798	2770	62.85
2	A'	1128	1116	3.08
3	A'	702	695	42.89

Atom	x (Å)	y (Å)
C1	0.026	1.543
Br2	0.026	-0.314
H3	-1.085	1.742

	C1	Br2	H3
C1		1.8577	1.1291
Br2	1.8577		2.3377
H3	1.1291	2.3377

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-2609.979047
Energy at 298.15K	-2609.981761
HF Energy	-2609.979047
Nuclear repulsion energy	71.691119

Number	Element	Mulliken
1	C	-0.289
2	Br	0.117
3	H	0.172

	x	y	z	Total
	-1.160	-0.801	0.000	1.409
CHELPG
AIM
ESP

	x	y	z
x	3.901	-0.308	0.000
y	-0.308	6.414	0.000
z	0.000	0.000	3.310

<r²>	37.324
(<r²>)^1/2	6.109

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")