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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	-2584.097790
Energy at 298.15K	-2584.100522
HF Energy	-2584.097790
Nuclear repulsion energy	69.105712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3072	77.72
2	A'	1317	1317	17.55
3	A'	773	773	78.47

Atom	x (Å)	y (Å)
C1	0.027	1.578
Br2	0.027	-0.321
H3	-1.110	1.758

	C1	Br2	H3
C1		1.8986	1.1511
Br2	1.8986		2.3692
H3	1.1511	2.3692

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: M06-2X/STO-3G

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	-2584.103440
Energy at 298.15K	-2584.106168
HF Energy	-2584.103440
Nuclear repulsion energy	70.133053

	x	y	z	Total
	-1.198	-0.212	0.000	1.217
CHELPG
AIM
ESP

	x	y	z
x	0.853	-0.430	0.000
y	-0.430	3.234	0.000
z	0.000	0.000	0.903

<r²>	36.971
(<r²>)^1/2	6.080

	C1	Br2	H3
C1		1.8465	1.0988
Br2	1.8465		2.6233
H3	1.0988	2.6233

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: M06-2X/STO-3G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")