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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	-2610.234199
Energy at 298.15K	-2610.236918
HF Energy	-2610.234199
Nuclear repulsion energy	70.110088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2912	2786	78.38
2	A'	1192	1141	3.36
3	A'	674	645	65.91

Atom	x (Å)	y (Å)
C1	0.026	1.555
Br2	0.026	-0.317
H3	-1.074	1.753

	C1	Br2	H3
C1		1.8719	1.1174
Br2	1.8719		2.3438
H3	1.1174	2.3438

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: B3PW91/6-31G*

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	-2610.235346
Energy at 298.15K	-2610.238053
HF Energy	-2610.235346
Nuclear repulsion energy	71.082737

Number	Element	Mulliken
1	C	-0.160
2	Br	-0.020
3	H	0.180

	x	y	z	Total
	-1.380	-0.660	0.000	1.530
CHELPG
AIM
ESP

	x	y	z
x	3.173	-0.352	0.000
y	-0.352	5.954	0.000
z	0.000	0.000	2.606

<r²>	37.606
(<r²>)^1/2	6.132

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: B3PW91/6-31G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")