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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	-2608.459401
Energy at 298.15K	-2608.462108
HF Energy	-2608.204818
Nuclear repulsion energy	69.443840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2975	2801	80.74
2	A'	1187	1117	2.90
3	A'	647	609	67.05

Atom	x (Å)	y (Å)
C1	0.026	1.572
Br2	0.026	-0.320
H3	-1.067	1.768

	C1	Br2	H3
C1		1.8923	1.1103
Br2	1.8923		2.3567
H3	1.1103	2.3567

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: QCISD/6-31G**

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	-2608.457745
Energy at 298.15K	-2608.460455
HF Energy	-2608.234216
Nuclear repulsion energy	70.447728

	C1	Br2	H3
C1		1.8384	1.0818
Br2	1.8384		2.6220
H3	1.0818	2.6220

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: QCISD/6-31G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")