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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	-2612.352387
Energy at 298.15K	-2612.355122
HF Energy	-2612.352387
Nuclear repulsion energy	70.566658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2935	2822	43.81
2	A'	1155	1110	3.99
3	A'	704	677	63.65

Atom	x (Å)	y (Å)
C1	0.026	1.543
Br2	0.026	-0.315
H3	-1.075	1.753

	C1	Br2	H3
C1		1.8574	1.1212
Br2	1.8574		2.3428
H3	1.1212	2.3428

All results from a given calculation for (bromomethylene)

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	-2612.353198
Energy at 298.15K	-2612.355916
HF Energy	-2612.353198
Nuclear repulsion energy	71.243567

Number	Element	Mulliken
1	C	-0.411
2	Br	0.360
3	H	0.051

	x	y	z	Total
	-1.334	-0.727	0.000	1.519
CHELPG
AIM
ESP

	x	y	z
x	4.405	-0.073	0.000
y	-0.073	7.199	0.000
z	0.000	0.000	3.963

<r²>	37.695
(<r²>)^1/2	6.140

All results from a given calculation for (bromomethylene)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")