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	hartrees
Energy at 0K	-3533.328471
Energy at 298.15K
HF Energy	-3533.328471
Nuclear repulsion energy	389.985644

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	3077	0.85	68.26	0.24	0.39
2	A'	1192	1149	46.32	4.53	0.62	0.77
3	A'	693	667	140.81	5.87	0.61	0.76
4	A'	588	567	34.25	10.35	0.09	0.16
5	A'	325	313	0.16	9.27	0.26	0.41
6	A'	216	208	0.05	6.74	0.59	0.74
7	A"	1238	1193	26.35	4.55	0.75	0.86
8	A"	725	699	169.18	3.99	0.75	0.86
9	A"	211	203	0.00	5.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.673	-0.148	0.000
H2	-1.579	0.441	0.000
Br3	0.814	1.132	0.000
Cl4	-0.673	-1.152	1.477
Cl5	-0.673	-1.152	-1.477

	C1	H2	Br3	Cl4	Cl5
C1		1.0803	1.9618	1.7865	1.7865
H2	1.0803		2.4910	2.3538	2.3538
Br3	1.9618	2.4910		3.1000	3.1000
Cl4	1.7865	2.3538	3.1000		2.9547
Cl5	1.7865	2.3538	3.1000	2.9547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.300	H2	C1	Cl4	107.830
H2	C1	Cl5	107.830	Br3	C1	Cl4	111.509
Br3	C1	Cl5	111.509	Cl4	C1	Cl5	111.579

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

using model chemistry: B3LYPultrafine/TZVP

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	-0.132
2	H	0.210
3	Br	-0.030
4	Cl	-0.024
5	Cl	-0.024

	x	y	z	Total
	-0.905	0.676	0.000	1.130
CHELPG
AIM
ESP

	x	y	z
x	6.379	2.031	0.000
y	2.031	7.883	0.000
z	0.000	0.000	8.012

<r²>	239.140
(<r²>)^1/2	15.464

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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