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	hartrees
Energy at 0K	-3493.894222
Energy at 298.15K
HF Energy	-3493.861253
Nuclear repulsion energy	384.679306

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'	3391	3391	0.48	37.54	0.36	0.53
2	A'	1303	1303	37.51	7.85	0.72	0.84
3	A'	853	853	103.49	7.34	0.35	0.52
4	A'	651	651	14.51	8.27	0.01	0.01
5	A'	334	334	2.56	6.54	0.30	0.46
6	A'	222	222	2.02	3.95	0.71	0.83
7	A"	1296	1296	25.34	7.67	0.75	0.86
8	A"	863	863	108.53	8.37	0.75	0.86
9	A"	218	218	0.59	4.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.650	-0.121	0.000
H2	-1.627	0.410	0.000
Br3	0.790	1.161	0.000
Cl4	-0.650	-1.186	1.512
Cl5	-0.650	-1.186	-1.512

	C1	H2	Br3	Cl4	Cl5
C1		1.1118	1.9277	1.8498	1.8498
H2	1.1118		2.5312	2.4058	2.4058
Br3	1.9277	2.5312		3.1415	3.1415
Cl4	1.8498	2.4058	3.1415		3.0241
Cl5	1.8498	2.4058	3.1415	3.0241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	109.842	H2	C1	Cl4	105.943
H2	C1	Cl5	105.943	Br3	C1	Cl4	112.522
Br3	C1	Cl5	112.522	Cl4	C1	Cl5	109.656

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

using model chemistry: B2PLYP/STO-3G

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	-0.042
2	H	0.141
3	Br	0.097
4	Cl	-0.098
5	Cl	-0.098

	x	y	z	Total
	-0.525	1.734	0.000	1.812
CHELPG
AIM
ESP

	x	y	z
x	2.168	1.445	0.000
y	1.445	3.484	0.001
z	0.000	0.001	3.757

<r²>	243.514
(<r²>)^1/2	15.605

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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