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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	-2612.878485
Energy at 298.15K	-2612.881219
HF Energy	-2612.878485
Nuclear repulsion energy	70.495368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2942	2819	44.18
2	A'	1157	1109	3.95
3	A'	700	671	64.46

Atom	x (Å)	y (Å)
C1	0.026	1.545
Br2	0.026	-0.315
H3	-1.073	1.755

	C1	Br2	H3
C1		1.8596	1.1196
Br2	1.8596		2.3441
H3	1.1196	2.3441

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-2612.879507
Energy at 298.15K	-2612.882223
HF Energy	-2612.879507
Nuclear repulsion energy	71.165415

Number	Element	Mulliken
1	C	-0.416
2	Br	0.359
3	H	0.057

	x	y	z	Total
	-1.337	-0.701	0.000	1.510
CHELPG
AIM
ESP

	x	y	z
x	4.402	-0.069	0.000
y	-0.069	7.206	0.000
z	0.000	0.000	3.969

<r²>	37.705
(<r²>)^1/2	6.140

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")