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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	-2612.257609
Energy at 298.15K	-2612.260322
HF Energy	-2612.257609
Nuclear repulsion energy	69.596072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2781	2765	88.72
2	A'	1123	1116	2.16
3	A'	667	663	54.35

Atom	x (Å)	y (Å)
C1	0.027	1.567
Br2	0.027	-0.319
H3	-1.098	1.749

	C1	Br2	H3
C1		1.8855	1.1390
Br2	1.8855		2.3531
H3	1.1390	2.3531

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: PBEPBE/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	-2612.253522
Energy at 298.15K	-2612.256219
HF Energy	-2612.253522
Nuclear repulsion energy	70.726521

Number	Element	Mulliken
1	C	-0.174
2	Br	0.074
3	H	0.100

	x	y	z	Total
	-1.319	-0.889	0.000	1.590
CHELPG
AIM
ESP

	x	y	z
x	3.012	-0.349	0.000
y	-0.349	6.196	0.000
z	0.000	0.000	2.313

<r²>	38.044
(<r²>)^1/2	6.168

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")