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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	-2611.000442
Energy at 298.15K	-2611.004082
HF Energy	-2611.000442
Nuclear repulsion energy	81.304099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3068	4.84
2	A'	1403	1354	19.46
3	A'	741	715	16.09
4	A'	146	141	59.49
5	A"	3331	3214	0.00
6	A"	942	909	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.474	0.000
Br2	-0.008	-0.365	0.000
H3	0.159	1.961	0.951
H4	0.159	1.961	-0.951

	C1	Br2	H3	H4
C1		1.8390	1.0815	1.0815
Br2	1.8390		2.5180	2.5180
H3	1.0815	2.5180		1.9029
H4	1.0815	2.5180	1.9029

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-2611.000433
Energy at 298.15K
HF Energy	-2611.000433
Nuclear repulsion energy	81.341430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3179	3068	4.58	103.25	0.12	0.21
2	A₁	1402	1353	19.46	2.60	0.74	0.85
3	A₁	735	710	15.89	9.17	0.13	0.23
4	B₁	69i	66i	60.94	0.22	0.75	0.86
5	B₂	3332	3215	0.01	58.32	0.75	0.86
6	B₂	939	906	0.63	2.10	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.470
Br2	0.000	0.365
H3	0.951	-1.981
H4	-0.951	-1.981

	C1	Br2	H3	H4
C1		1.8352	1.0798	1.0798
Br2	1.8352		2.5318	2.5318
H3	1.0798	2.5318		1.9023
H4	1.0798	2.5318	1.9023

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.731		Br2	C1	H4	116.731
H3	C1	H4	123.223

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.254		Br2	C1	H4	118.254
H3	C1	H4	123.491

Number	Element	Mulliken
1	C	-0.423
2	Br	0.056
3	H	0.183
4	H	0.183

	x	y	z	Total
	0.000	0.000	-1.051	1.051
CHELPG
AIM
ESP

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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