CCCBDB calculation results Page

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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

State

Conformation

minimum conformation

conformer description

state description

²A^'

yes

C2V

²A₁

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-2610.416755
Energy at 298.15K
HF Energy	-2610.333747
Nuclear repulsion energy	80.308278

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3231	3065	6.34	105.80	0.12	0.21
2	A'	1430	1357	24.56	3.16	0.68	0.81
3	A'	697	661	21.43	8.63	0.24	0.39
4	A'	340	322	66.98	2.18	0.11	0.19
5	A"	3382	3209	0.00	57.83	0.75	0.86
6	A"	952	903	1.24	4.78	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 5015.6 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 4758.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/6-31G*

A	B	C
9.10477	0.37416	0.35997

See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	1.496	0.000
Br2	-0.007	-0.370	0.000
H3	0.148	1.985	0.949
H4	0.148	1.985	-0.949

Atom - Atom Distances (Å)

	C1	Br2	H3	H4
C1		1.8653	1.0785	1.0785
Br2	1.8653		2.5432	2.5432
H3	1.0785	2.5432		1.8970
H4	1.0785	2.5432	1.8970

picture of bromomethyl radical state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.983		Br2	C1	H4	116.983
H3	C1	H4	123.161

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.331
2	Br	-0.067
3	H	0.199
4	H	0.199

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.279	1.095	0.000	1.129
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.031	0.592	-0.001
y	0.592	-21.486	-0.012
z	-0.001	-0.012	-24.232

Traceless
	x	y	z
x	-3.172	0.592	-0.001
y	0.592	3.646	-0.012
z	-0.001	-0.012	-0.474

Polar
3z²-r²	-0.947
x²-y²	-4.545
xy	0.592
xz	-0.001
yz	-0.012

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	2.360	0.073	0.000
y	0.073	5.373	0.001
z	0.000	0.001	3.127

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	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2Br (bromomethyl radical)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

Conformer 1 (CS)

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