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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	-2611.238079
Energy at 298.15K	-2611.241866
HF Energy	-2611.238079
Nuclear repulsion energy	81.046203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3059	5.66
2	A'	1412	1340	20.38
3	A'	722	686	20.97
4	A'	254	242	76.63
5	A"	3375	3204	0.00
6	A"	941	893	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	1.479	0.000
Br2	-0.006	-0.366	0.000
H3	0.117	1.975	0.950
H4	0.117	1.975	-0.950

	C1	Br2	H3	H4
C1		1.8449	1.0788	1.0788
Br2	1.8449		2.5294	2.5294
H3	1.0788	2.5294		1.8999
H4	1.0788	2.5294	1.8999

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

using model chemistry: B1B95/6-31G*

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	-2611.238053
Energy at 298.15K
HF Energy	-2611.238053
Nuclear repulsion energy	81.104471

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	3227	3063	4.56	107.10	0.12	0.22
2	A₁	1410	1339	20.91	2.62	0.66	0.79
3	A₁	720	683	19.87	8.83	0.22	0.36
4	B₁	184i	175i	85.36	0.36	0.75	0.86
5	B₂	3383	3211	0.05	58.73	0.75	0.86
6	B₂	936	888	1.60	4.12	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.476
Br2	0.000	0.366
H3	0.953	-1.981
H4	-0.953	-1.981

	C1	Br2	H3	H4
C1		1.8425	1.0781	1.0781
Br2	1.8425		2.5331	2.5331
H3	1.0781	2.5331		1.9054
H4	1.0781	2.5331	1.9054

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.384		Br2	C1	H4	117.384
H3	C1	H4	123.429

Number	Element	Mulliken
1	C	-0.363
2	Br	-0.051
3	H	0.207
4	H	0.207

	x	y	z	Total
	0.228	0.974	0.000	1.000
CHELPG
AIM
ESP

	x	y	z
x	2.379	0.055	0.000
y	0.055	5.428	0.000
z	0.000	0.000	3.147

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

using model chemistry: B1B95/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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