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	hartrees
Energy at 0K	-3532.586851
Energy at 298.15K
HF Energy	-3532.586851
Nuclear repulsion energy	394.378967

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'	3194	3071	0.71	73.00	0.23	0.37
2	A'	1182	1136	35.13	4.70	0.65	0.79
3	A'	739	711	140.78	3.47	0.62	0.76
4	A'	613	589	23.37	9.29	0.04	0.08
5	A'	337	324	0.20	8.40	0.26	0.41
6	A'	225	217	0.00	5.69	0.59	0.74
7	A"	1220	1173	19.13	4.86	0.75	0.86
8	A"	783	752	162.62	1.99	0.75	0.86
9	A"	218	210	0.01	4.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.670	-0.139	0.000
H2	-1.585	0.460	0.000
Br3	0.811	1.113	0.000
Cl4	-0.670	-1.135	1.461
Cl5	-0.670	-1.135	-1.461

	C1	H2	Br3	Cl4	Cl5
C1		1.0936	1.9397	1.7673	1.7673
H2	1.0936		2.4833	2.3479	2.3479
Br3	1.9397	2.4833		3.0624	3.0624
Cl4	1.7673	2.3479	3.0624		2.9210
Cl5	1.7673	2.3479	3.0624	2.9210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.542	H2	C1	Cl4	107.981
H2	C1	Cl5	107.981	Br3	C1	Cl4	111.317
Br3	C1	Cl5	111.317	Cl4	C1	Cl5	111.462

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

using model chemistry: PBE1PBE/cc-pVDZ

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	-0.224
2	H	0.175
3	Br	0.034
4	Cl	0.008
5	Cl	0.008

	x	y	z	Total
	-0.865	0.659	0.000	1.088
CHELPG
AIM
ESP

	x	y	z
x	5.569	1.864	0.000
y	1.864	6.980	0.000
z	0.000	0.000	7.278

<r²>	233.804
(<r²>)^1/2	15.291

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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