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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	-19.473888
Energy at 298.15K	-19.476564
HF Energy	-19.473888
Nuclear repulsion energy	10.825112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2753	2683	163.94
2	A'	1123	1095	7.02
3	A'	594	579	84.62

Atom	x (Å)	y (Å)
C1	0.027	1.652
Br2	0.027	-0.336
H3	-1.094	1.844

	C1	Br2	H3
C1		1.9882	1.1372
Br2	1.9882		2.4513
H3	1.1372	2.4513

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: B3LYP/CEP-121G

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	-19.475080
Energy at 298.15K	-19.477760
HF Energy	-19.475080
Nuclear repulsion energy	11.064823

Number	Element	Mulliken
1	C	-0.211
2	Br	0.092
3	H	0.119

	x	y	z	Total
	-1.806	-0.151	0.000	1.812
CHELPG
AIM
ESP

	x	y	z
x	2.306	-0.329	0.000
y	-0.329	7.057	0.000
z	0.000	0.000	1.611

<r²>	30.007
(<r²>)^1/2	5.478

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: B3LYP/CEP-121G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")