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	hartrees
Energy at 0K	-3533.178954
Energy at 298.15K
HF Energy	-3533.178954
Nuclear repulsion energy	395.196470

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'	3172	3037	3.06	57.09	0.18	0.31
2	A'	1190	1139	29.92	3.65	0.46	0.63
3	A'	725	694	118.77	4.80	0.69	0.81
4	A'	605	580	25.09	14.05	0.06	0.11
5	A'	334	320	0.13	6.78	0.13	0.23
6	A'	222	213	0.05	3.83	0.46	0.63
7	A"	1233	1181	16.73	2.01	0.75	0.86
8	A"	766	734	142.58	2.14	0.75	0.86
9	A"	215	205	0.00	2.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.671	-0.145	0.000
H2	-1.573	0.453	0.000
Br3	0.811	1.112	0.000
Cl4	-0.671	-1.133	1.454
Cl5	-0.671	-1.133	-1.454

	C1	H2	Br3	Cl4	Cl5
C1		1.0825	1.9433	1.7583	1.7583
H2	1.0825		2.4735	2.3336	2.3336
Br3	1.9433	2.4735		3.0582	3.0582
Cl4	1.7583	2.3336	3.0582		2.9088
Cl5	1.7583	2.3336	3.0582	2.9088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.143	H2	C1	Cl4	108.094
H2	C1	Cl5	108.094	Br3	C1	Cl4	111.318
Br3	C1	Cl5	111.318	Cl4	C1	Cl5	111.615

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	0.012
2	H	0.231
3	Br	0.035
4	Cl	-0.139
5	Cl	-0.139

	x	y	z	Total
	-0.844	0.509	0.000	0.985
CHELPG
AIM
ESP

	x	y	z
x	8.433	1.744	0.000
y	1.744	9.809	0.000
z	0.000	0.000	9.934

<r²>	233.250
(<r²>)^1/2	15.273

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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