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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	-2612.747904
Energy at 298.15K	-2612.750589
HF Energy	-2612.747904
Nuclear repulsion energy	68.928896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2797	2790	86.10
2	A'	1125	1123	4.85
3	A'	614	612	60.68

Atom	x (Å)	y (Å)
C1	0.026	1.585
Br2	0.026	-0.322
H3	-1.080	1.768

	C1	Br2	H3
C1		1.9072	1.1216
Br2	1.9072		2.3654
H3	1.1216	2.3654

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: BLYP/TZVP

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	-2612.739365
Energy at 298.15K	-2612.742046
HF Energy	-2612.739365
Nuclear repulsion energy	70.266831

Number	Element	Mulliken
1	C	-0.138
2	Br	0.035
3	H	0.103

	x	y	z	Total
	-1.441	-0.851	0.000	1.673
CHELPG
AIM
ESP

	x	y	z
x	3.408	-0.213	0.000
y	-0.213	7.049	0.000
z	0.000	0.000	2.845

<r²>	38.913
(<r²>)^1/2	6.238

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: BLYP/TZVP

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")