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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	-2583.586949
Energy at 298.15K	-2583.589663
HF Energy	-2583.586949
Nuclear repulsion energy	68.120046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2876	2628	117.69
2	A'	1275	1165	12.84
3	A'	740	676	53.35

Atom	x (Å)	y (Å)
C1	0.028	1.603
Br2	0.028	-0.325
H3	-1.137	1.758

	C1	Br2	H3
C1		1.9275	1.1746
Br2	1.9275		2.3859
H3	1.1746	2.3859

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: PBEPBE/STO-3G

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	-2583.586892
Energy at 298.15K	-2583.589593
HF Energy	-2583.586892
Nuclear repulsion energy	69.854068

Number	Element	Mulliken
1	C	-0.100
2	Br	0.067
3	H	0.034

	x	y	z	Total
	-1.080	-0.609	0.000	1.240
CHELPG
AIM
ESP

	x	y	z
x	0.900	-0.415	0.000
y	-0.415	3.389	0.000
z	0.000	0.000	0.891

<r²>	37.636
(<r²>)^1/2	6.135

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: PBEPBE/STO-3G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")