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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	-2613.998262
Energy at 298.15K	-2614.000957
HF Energy	-2613.998262
Nuclear repulsion energy	69.321158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2804	2764	100.40
2	A'	1140	1123	3.40
3	A'	629	620	61.92

Atom	x (Å)	y (Å)
C1	0.026	1.575
Br2	0.026	-0.320
H3	-1.082	1.759

	C1	Br2	H3
C1		1.8952	1.1238
Br2	1.8952		2.3565
H3	1.1238	2.3565

All results from a given calculation for (bromomethylene)

using model chemistry: B97D3/6-311G**

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	-2613.994171
Energy at 298.15K	-2613.996865
HF Energy	-2613.994171
Nuclear repulsion energy	70.703760

Number	Element	Mulliken
1	C	-0.216
2	Br	0.079
3	H	0.137

	x	y	z	Total
	-1.412	-0.721	0.000	1.586
CHELPG
AIM
ESP

	x	y	z
x	3.032	-0.304	0.000
y	-0.304	6.536	0.000
z	0.000	0.000	2.375

<r²>	38.295
(<r²>)^1/2	6.188

All results from a given calculation for (bromomethylene)

using model chemistry: B97D3/6-311G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")