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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C2V	²A₁

	hartrees
Energy at 0K	-2611.860536
Energy at 298.15K	-2611.864324
HF Energy	-2611.405918
Nuclear repulsion energy	80.206816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3198	3058
2	A'	1422	1359
3	A'	692	662
4	A'	256	245
5	A"	3353	3206
6	A"	947	906

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	1.497	0.000
Br2	0.005	-0.370	0.000
H3	-0.111	1.992	0.950
H4	-0.111	1.992	-0.950

	C1	Br2	H3	H4
C1		1.8678	1.0770	1.0770
Br2	1.8678		2.5486	2.5486
H3	1.0770	2.5486		1.8994
H4	1.0770	2.5486	1.8994

All results from a given calculation for CH₂Br (bromomethyl radical)

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

	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	-2611.860507
Energy at 298.15K
HF Energy	-2611.405811
Nuclear repulsion energy	80.247169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3203	3062
2	A₁	1423	1360
3	A₁	694	663
4	B₁	198i	189i
5	B₂	3360	3212
6	B₂	943	902

Atom	y (Å)	z (Å)
C1	0.000	-1.495
Br2	0.000	0.370
H3	0.952	-1.997
H4	-0.952	-1.997

	C1	Br2	H3	H4
C1		1.8659	1.0765	1.0765
Br2	1.8659		2.5522	2.5522
H3	1.0765	2.5522		1.9046
H4	1.0765	2.5522	1.9046

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.327		Br2	C1	H4	117.327
H3	C1	H4	123.718

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.794		Br2	C1	H4	117.794
H3	C1	H4	124.412

All results from a given calculation for CH2Br (bromomethyl radical)

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

All results from a given calculation for CH₂Br (bromomethyl radical)