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	hartrees
Energy at 0K	-3532.542004
Energy at 298.15K	-3532.546261
HF Energy	-3532.542004
Nuclear repulsion energy	391.490866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3084	0.95
2	A'	1140	1132	29.70
3	A'	677	672	125.57
4	A'	576	572	45.26
5	A'	318	316	0.21
6	A'	210	208	0.20
7	A"	1182	1174	15.55
8	A"	711	706	165.35
9	A"	204	203	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.676	-0.146	0.000
H2	-1.584	0.456	0.000
Br3	0.818	1.123	0.000
Cl4	-0.676	-1.144	1.469
Cl5	-0.676	-1.144	-1.469

	C1	H2	Br3	Cl4	Cl5
C1		1.0895	1.9605	1.7758	1.7758
H2	1.0895		2.4933	2.3541	2.3541
Br3	1.9605	2.4933		3.0872	3.0872
Cl4	1.7758	2.3541	3.0872		2.9377
Cl5	1.7758	2.3541	3.0872	2.9377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.118	H2	C1	Cl4	108.084
H2	C1	Cl5	108.084	Br3	C1	Cl4	111.339
Br3	C1	Cl5	111.339	Cl4	C1	Cl5	111.614

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

using model chemistry: PBEPBE/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	-0.066
2	H	0.157
3	Br	-0.010
4	Cl	-0.041
5	Cl	-0.041

	x	y	z	Total
	-0.877	0.512	0.000	1.015
CHELPG
AIM
ESP

	x	y	z
x	7.135	2.047	0.000
y	2.047	8.696	0.000
z	0.000	0.000	8.937

<r²>	237.120
(<r²>)^1/2	15.399

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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