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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	-2610.587267
Energy at 298.15K	-2610.590011
HF Energy	-2610.587267
Nuclear repulsion energy	71.244835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2942	2809	48.22
2	A'	1162	1110	4.66
3	A'	731	698	54.87

Atom	x (Å)	y (Å)
C1	0.026	1.527
Br2	0.026	-0.312
H3	-1.067	1.742

	C1	Br2	H3
C1		1.8388	1.1138
Br2	1.8388		2.3266
H3	1.1138	2.3266

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: mPW1PW91/6-31G(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	-2610.590406
Energy at 298.15K	-2610.593135
HF Energy	-2610.590406
Nuclear repulsion energy	72.021028

Number	Element	Mulliken
1	C	-0.285
2	Br	0.093
3	H	0.192

	x	y	z	Total
	-1.260	-0.687	0.000	1.435
CHELPG
AIM
ESP

	x	y	z
x	3.800	-0.297	0.000
y	-0.297	6.242	0.000
z	0.000	0.000	3.329

<r²>	36.874
(<r²>)^1/2	6.072

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")