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	hartrees
Energy at 0K	-3533.270661
Energy at 298.15K
HF Energy	-3533.270661
Nuclear repulsion energy	387.397088

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'	3099	3082	2.82	58.61	0.20	0.33
2	A'	1141	1134	32.14	3.59	0.43	0.60
3	A'	646	642	109.44	4.92	0.41	0.59
4	A'	553	550	57.42	14.77	0.09	0.16
5	A'	313	311	0.10	9.14	0.12	0.22
6	A'	206	205	0.54	5.30	0.42	0.59
7	A"	1189	1182	17.50	2.16	0.75	0.86
8	A"	670	666	162.76	2.29	0.75	0.86
9	A"	201	200	0.03	2.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.684	-0.154	0.000
H2	-1.588	0.447	0.000
Br3	0.827	1.139	0.000
Cl4	-0.684	-1.158	1.481
Cl5	-0.684	-1.158	-1.481

	C1	H2	Br3	Cl4	Cl5
C1		1.0858	1.9887	1.7892	1.7892
H2	1.0858		2.5123	2.3638	2.3638
Br3	1.9887	2.5123		3.1230	3.1230
Cl4	1.7892	2.3638	3.1230		2.9618
Cl5	1.7892	2.3638	3.1230	2.9618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	105.828	H2	C1	Cl4	108.103
H2	C1	Cl5	108.103	Br3	C1	Cl4	111.399
Br3	C1	Cl5	111.399	Cl4	C1	Cl5	111.723

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

using model chemistry: BLYP/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	-0.039
2	H	0.260
3	Br	0.039
4	Cl	-0.130
5	Cl	-0.130

	x	y	z	Total
	-0.849	0.475	0.000	0.973
CHELPG
AIM
ESP

	x	y	z
x	8.960	2.003	0.000
y	2.003	10.562	0.000
z	0.000	0.000	10.679

<r²>	242.097
(<r²>)^1/2	15.559

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

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

States and conformations

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