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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	-2610.436918
Energy at 298.15K	-2610.439627
HF Energy	-2610.436918
Nuclear repulsion energy	69.752068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2791	2775	67.63
2	A'	1131	1125	2.45
3	A'	660	657	44.68

Atom	x (Å)	y (Å)
C1	0.026	1.563
Br2	0.026	-0.318
H3	-1.082	1.761

	C1	Br2	H3
C1		1.8812	1.1263
Br2	1.8812		2.3561
H3	1.1263	2.3561

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: BLYP/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	-2610.427637
Energy at 298.15K	-2610.430339
HF Energy	-2610.427637
Nuclear repulsion energy	71.053742

Number	Element	Mulliken
1	C	-0.267
2	Br	0.113
3	H	0.154

	x	y	z	Total
	-1.149	-0.694	0.000	1.342
CHELPG
AIM
ESP

	x	y	z
x	3.873	-0.323	0.000
y	-0.323	6.472	0.000
z	0.000	0.000	3.298

<r²>	37.848
(<r²>)^1/2	6.152

All results from a given calculation for CHBr (bromomethylene)

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

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")