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

	hartrees
Energy at 0K	-2612.925520
Energy at 298.15K	-2612.928959
HF Energy	-2612.925520
Nuclear repulsion energy	80.331255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3073	6.98
2	A'	1350	1336	15.65
3	A'	703	695	16.87
4	A'	47	46	96.65
5	A"	3260	3226	0.18
6	A"	915	905	3.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	1.491	0.000
Br2	-0.001	-0.370	0.000
H3	0.023	1.997	0.961
H4	0.023	1.997	-0.961

	C1	Br2	H3	H4
C1		1.8610	1.0865	1.0865
Br2	1.8610		2.5549	2.5549
H3	1.0865	2.5549		1.9222
H4	1.0865	2.5549	1.9222

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

using model chemistry: PBEPBE/6-311G*

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	-2612.925558
Energy at 298.15K
HF Energy	-2612.925558
Nuclear repulsion energy	80.325821

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	3104	3071	6.92	113.90	0.14	0.25
2	A₁	1349	1335	15.65	1.25	0.71	0.83
3	A₁	696	689	16.93	9.42	0.26	0.42
4	B₁	41i	41i	97.04	0.00	0.75	0.86
5	B₂	3259	3225	0.17	60.45	0.75	0.86
6	B₂	914	905	3.39	4.36	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.491
Br2	0.000	0.370
H3	0.961	-1.997
H4	-0.961	-1.997

	C1	Br2	H3	H4
C1		1.8612	1.0865	1.0865
Br2	1.8612		2.5551	2.5551
H3	1.0865	2.5551		1.9228
H4	1.0865	2.5551	1.9228

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.763		Br2	C1	H4	117.763
H3	C1	H4	124.404

Number	Element	Mulliken
1	C	-0.574
2	Br	0.053
3	H	0.261
4	H	0.261

	x	y	z	Total
	0.049	0.872	0.000	0.873
CHELPG
AIM
ESP

	x	y	z
x	2.294	0.008	0.000
y	0.008	5.869	0.000
z	0.000	0.000	2.923

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

using model chemistry: PBEPBE/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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