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	hartrees
Energy at 0K	-3496.008308
Energy at 298.15K
HF Energy	-3496.008308
Nuclear repulsion energy	381.279039

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'	3276	3276	0.04	39.97	0.40	0.57
2	A'	1245	1245	37.88	7.45	0.73	0.84
3	A'	780	780	152.24	6.29	0.24	0.39
4	A'	624	624	14.51	9.19	0.00	0.00
5	A'	320	320	2.03	8.41	0.26	0.41
6	A'	213	213	1.48	4.16	0.72	0.84
7	A"	1227	1227	21.88	6.82	0.75	0.86
8	A"	757	757	152.16	5.83	0.75	0.86
9	A"	212	212	0.18	4.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.646	-0.123	0.000
H2	-1.638	0.394	0.000
Br3	0.786	1.178	0.000
Cl4	-0.646	-1.202	1.529
Cl5	-0.646	-1.202	-1.529

	C1	H2	Br3	Cl4	Cl5
C1		1.1183	1.9346	1.8716	1.8716
H2	1.1183		2.5470	2.4228	2.4228
Br3	1.9346	2.5470		3.1706	3.1706
Cl4	1.8716	2.4228	3.1706		3.0584
Cl5	1.8716	2.4228	3.1706	3.0584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	110.196	H2	C1	Cl4	105.470
H2	C1	Cl5	105.470	Br3	C1	Cl4	112.808
Br3	C1	Cl5	112.808	Cl4	C1	Cl5	109.582

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

using model chemistry: B97D3/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	-0.039
2	H	0.146
3	Br	0.109
4	Cl	-0.108
5	Cl	-0.108

	x	y	z	Total
	-0.428	1.921	0.000	1.968
CHELPG
AIM
ESP

	x	y	z
x	2.310	1.642	0.000
y	1.642	3.868	0.000
z	0.000	0.000	4.091

<r²>	247.475
(<r²>)^1/2	15.731

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

using model chemistry: B97D3/STO-3G

States and conformations

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