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	hartrees
Energy at 0K	-3529.961040
Energy at 298.15K
HF Energy	-3529.788132
Nuclear repulsion energy	393.647304

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'	3230	3077	1.73	64.71	0.24	0.38
2	A'	1216	1159	44.24	5.89	0.52	0.68
3	A'	730	695	125.43	5.50	0.69	0.81
4	A'	607	578	27.91	13.60	0.06	0.11
5	A'	336	320	0.18	7.49	0.21	0.35
6	A'	226	215	0.00	4.97	0.51	0.68
7	A"	1267	1207	26.35	5.10	0.75	0.86
8	A"	769	732	149.20	4.16	0.75	0.86
9	A"	222	212	0.02	3.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.691	-0.119	0.000
H2	-1.582	0.496	0.000
Br3	0.835	1.097	0.000
Cl4	-0.691	-1.123	1.461
Cl5	-0.691	-1.123	-1.461

	C1	H2	Br3	Cl4	Cl5
C1		1.0829	1.9506	1.7734	1.7734
H2	1.0829		2.4899	2.3566	2.3566
Br3	1.9506	2.4899		3.0647	3.0647
Cl4	1.7734	2.3566	3.0647		2.9229
Cl5	1.7734	2.3566	3.0647	2.9229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.813	H2	C1	Cl4	108.773
H2	C1	Cl5	108.773	Br3	C1	Cl4	110.679
Br3	C1	Cl5	110.679	Cl4	C1	Cl5	110.996

All results from a given calculation for CHBrCl₂ (Methane, bromodichloro-)

using model chemistry: B2PLYP/6-31+G**

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	-0.379
2	H	0.253
3	Br	-0.033
4	Cl	0.080
5	Cl	0.080

	x	y	z	Total
	-0.925	0.685	0.000	1.151
CHELPG
AIM
ESP

	x	y	z
x	7.184	1.700	0.001
y	1.700	8.419	0.003
z	0.001	0.003	8.605

<r²>	235.075
(<r²>)^1/2	15.332

All results from a given calculation for CHBrCl2 (Methane, bromodichloro-)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for CHBrCl₂ (Methane, bromodichloro-)