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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	-2584.782895
Energy at 298.15K	-2584.786843
HF Energy	-2584.782895
Nuclear repulsion energy	80.287998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3386	2997	0.75
2	A'	1548	1370	22.80
3	A'	814	721	22.53
4	A'	431	381	32.17
5	A"	3574	3163	0.07
6	A"	1020	902	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	1.489	0.000
Br2	-0.010	-0.370	0.000
H3	0.197	2.006	0.944
H4	0.197	2.006	-0.944

	C1	Br2	H3	H4
C1		1.8593	1.0954	1.0954
Br2	1.8593		2.5647	2.5647
H3	1.0954	2.5647		1.8874
H4	1.0954	2.5647	1.8874

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

using model chemistry: B3PW91/STO-3G

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	-2584.782645
Energy at 298.15K
HF Energy	-2584.782645
Nuclear repulsion energy	80.411337

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	3403	3012	0.96	36.39	0.13	0.23
2	A₁	1539	1362	25.52	7.70	0.75	0.86
3	A₁	806	713	21.44	6.05	0.34	0.51
4	B₁	316i	280i	46.92	0.19	0.75	0.86
5	B₂	3595	3181	0.02	27.98	0.75	0.86
6	B₂	1000	885	0.78	4.52	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.484
Br2	0.000	0.370
H3	0.950	-2.024
H4	-0.950	-2.024

	C1	Br2	H3	H4
C1		1.8539	1.0931	1.0931
Br2	1.8539		2.5757	2.5757
H3	1.0931	2.5757		1.9006
H4	1.0931	2.5757	1.9006

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.135		Br2	C1	H4	118.135
H3	C1	H4	118.974

Number	Element	Mulliken
1	C	-0.218
2	Br	0.044
3	H	0.087
4	H	0.087

	x	y	z	Total
	0.274	0.772	0.000	0.819
CHELPG
AIM
ESP

	x	y	z
x	0.437	0.072	0.000
y	0.072	2.947	0.000
z	0.000	0.000	0.899

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

using model chemistry: B3PW91/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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