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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	-2611.215489
Energy at 298.15K	-2611.218236
HF Energy	-2610.793971
Nuclear repulsion energy	71.604800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3016	2863	43.44
2	A'	1173	1113	5.69
3	A'	730	693	74.14

Atom	x (Å)	y (Å)
C1	0.026	1.520
Br2	0.026	-0.310
H3	-1.050	1.738

	C1	Br2	H3
C1		1.8305	1.0979
Br2	1.8305		2.3141
H3	1.0979	2.3141

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: MP2=FULL/cc-pVTZ

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	-2611.213817
Energy at 298.15K
HF Energy	-2610.821194
Nuclear repulsion energy	71.872845

	C1	Br2	H3
C1		1.7989	1.0722
Br2	1.7989		2.5957
H3	1.0722	2.5957

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")