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	hartrees
Energy at 0K	-3073.604798
Energy at 298.15K
HF Energy	-3073.604798
Nuclear repulsion energy	217.625057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3126	3126	3.08	100.50	0.05	0.09
2	A'	1409	1409	0.09	7.78	0.61	0.76
3	A'	1224	1224	47.32	0.91	0.09	0.16
4	A'	741	741	103.17	4.46	0.31	0.47
5	A'	614	614	34.46	17.70	0.10	0.19
6	A'	226	226	0.20	4.38	0.35	0.52
7	A"	3220	3220	1.13	47.39	0.75	0.86
8	A"	1135	1135	0.01	1.44	0.75	0.86
9	A"	845	845	2.34	0.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.026	0.000
Br2	0.843	-0.723	0.000
Cl3	-1.774	0.946	0.000
H4	0.322	1.542	0.907
H5	0.322	1.542	-0.907

	C1	Br2	Cl3	H4	H5
C1		1.9422	1.7756	1.0918	1.0918
Br2	1.9422		3.1041	2.4951	2.4951
Cl3	1.7756	3.1041		2.3602	2.3602
H4	1.0918	2.4951	2.3602		1.8135
H5	1.0918	2.4951	2.3602	1.8135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.142	Br2	C1	H4	107.305
Br2	C1	H5	107.305	Cl3	C1	H4	108.429
Cl3	C1	H5	108.429	H4	C1	H5	112.303

All results from a given calculation for CH₂BrCl (Methane, bromochloro-)

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.366
2	Br	0.288
3	Cl	0.231
4	H	-0.076
5	H	-0.076

	x	y	z	Total
	0.819	1.370	0.000	1.596
CHELPG
AIM
ESP

	x	y	z
x	8.792	-1.447	0.000
y	-1.447	7.792	0.000
z	0.000	0.000	6.135

<r²>	148.089
(<r²>)^1/2	12.169

All results from a given calculation for CH2BrCl (Methane, bromochloro-)

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂BrCl (Methane, bromochloro-)