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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	-2614.681095
Energy at 298.15K	-2614.684518
HF Energy	-2614.681095
Nuclear repulsion energy	80.477977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3076	5.79
2	A'	1350	1332	16.49
3	A'	689	680	15.24
4	A'	40	40	62.72
5	A"	3274	3231	0.13
6	A"	912	900	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.490	0.000
Br2	0.000	-0.369	0.000
H3	-0.000	1.990	0.957
H4	-0.000	1.990	-0.957

	C1	Br2	H3	H4
C1		1.8592	1.0798	1.0798
Br2	1.8592		2.5458	2.5458
H3	1.0798	2.5458		1.9144
H4	1.0798	2.5458	1.9144

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-2614.681081
Energy at 298.15K
HF Energy	-2614.681081
Nuclear repulsion energy	80.470233

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	3118	3078	5.78	116.52	0.08	0.15
2	A₁	1349	1332	16.43	1.17	0.21	0.35
3	A₁	683	674	15.38	13.01	0.10	0.19
4	B₁	49	48	62.69	1.66	0.75	0.86
5	B₂	3275	3233	0.13	55.83	0.75	0.86
6	B₂	912	901	0.98	0.84	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.490
Br2	0.000	0.369
H3	0.957	-1.990
H4	-0.957	-1.990

	C1	Br2	H3	H4
C1		1.8595	1.0798	1.0798
Br2	1.8595		2.5458	2.5458
H3	1.0798	2.5458		1.9147
H4	1.0798	2.5458	1.9147

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.572		Br2	C1	H4	117.572
H3	C1	H4	124.855

Number	Element	Mulliken
1	C	-0.318
2	Br	-0.024
3	H	0.171
4	H	0.171

	x	y	z	Total
	-0.001	0.919	0.000	0.919
CHELPG
AIM
ESP

<r²>	43.003
(<r²>)^1/2	6.558

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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