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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	-2600.291423
Energy at 298.15K	-2600.294119
HF Energy	-2600.291423
Nuclear repulsion energy	66.980026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2804	2676	107.79
2	A'	1204	1150	11.87
3	A'	622	594	74.86

Atom	x (Å)	y (Å)
C1	0.027	1.634
Br2	0.027	-0.332
H3	-1.087	1.817

	C1	Br2	H3
C1		1.9664	1.1281
Br2	1.9664		2.4206
H3	1.1281	2.4206

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: mPW1PW91/3-21G

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	-2600.299349
Energy at 298.15K	-2600.302030
HF Energy	-2600.299349
Nuclear repulsion energy	68.849836

Number	Element	Mulliken
1	C	-0.345
2	Br	0.128
3	H	0.217

	x	y	z	Total
	-1.690	-0.430	0.000	1.743
CHELPG
AIM
ESP

	x	y	z
x	2.053	-0.442	0.000
y	-0.442	5.991	0.000
z	0.000	0.000	1.562

<r²>	39.973
(<r²>)^1/2	6.322

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: mPW1PW91/3-21G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")