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	hartrees
Energy at 0K	-3073.114728
Energy at 298.15K
HF Energy	-3073.114728
Nuclear repulsion energy	216.628220

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'	3052	3052	2.90	105.47	0.04	0.09
2	A'	1393	1393	0.09	8.34	0.62	0.76
3	A'	1196	1196	42.73	1.02	0.09	0.16
4	A'	704	704	101.54	3.80	0.21	0.35
5	A'	587	587	41.16	16.53	0.10	0.17
6	A'	217	217	0.16	4.82	0.35	0.51
7	A"	3131	3131	1.08	49.32	0.75	0.86
8	A"	1103	1103	0.00	1.25	0.75	0.86
9	A"	827	827	2.60	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.028	0.000
Br2	0.844	-0.733	0.000
Cl3	-1.777	0.964	0.000
H4	0.329	1.539	0.906
H5	0.329	1.539	-0.906

	C1	Br2	Cl3	H4	H5
C1		1.9529	1.7783	1.0908	1.0908
Br2	1.9529		3.1228	2.4993	2.4993
Cl3	1.7783	3.1228		2.3633	2.3633
H4	1.0908	2.4993	2.3633		1.8126
H5	1.0908	2.4993	2.3633	1.8126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.553	Br2	C1	H4	106.956
Br2	C1	H5	106.956	Cl3	C1	H4	108.533
Cl3	C1	H5	108.533	H4	C1	H5	112.384

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

using model chemistry: PBEPBE/daug-cc-pVTZ

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	0.188
2	Br	-0.373
3	Cl	-0.488
4	H	0.337
5	H	0.337

	x	y	z	Total
	0.770	1.314	0.000	1.523
CHELPG
AIM
ESP

	x	y	z
x	9.236	-1.570	0.000
y	-1.570	8.161	0.000
z	0.000	0.000	6.405

<r²>	149.564
(<r²>)^1/2	12.230

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

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

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