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	hartrees
Energy at 0K	-3494.553386
Energy at 298.15K	-3494.557642
HF Energy	-3494.553386
Nuclear repulsion energy	385.473609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	2986	0.77
2	A'	1287	1139	34.90
3	A'	833	738	132.79
4	A'	650	576	15.24
5	A'	334	296	2.33
6	A'	220	195	1.74
7	A"	1275	1128	21.82
8	A"	843	746	131.20
9	A"	218	193	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.641	-0.124	0.000
H2	-1.623	0.396	0.000
Br3	0.779	1.164	0.000
Cl4	-0.641	-1.188	1.511
Cl5	-0.641	-1.188	-1.511

	C1	H2	Br3	Cl4	Cl5
C1		1.1112	1.9181	1.8477	1.8477
H2	1.1112		2.5224	2.3991	2.3991
Br3	1.9181	2.5224		3.1361	3.1361
Cl4	1.8477	2.3991	3.1361		3.0214
Cl5	1.8477	2.3991	3.1361	3.0214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	109.869	H2	C1	Cl4	105.638
H2	C1	Cl5	105.638	Br3	C1	Cl4	112.761
Br3	C1	Cl5	112.761	Cl4	C1	Cl5	109.690

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

using model chemistry: B3PW91/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	-0.061
2	H	0.153
3	Br	0.104
4	Cl	-0.098
5	Cl	-0.098

	x	y	z	Total
	-0.520	1.795	0.000	1.869
CHELPG
AIM
ESP

	x	y	z
x	2.173	1.482	0.000
y	1.482	3.562	0.000
z	0.000	0.000	3.781

<r²>	242.726
(<r²>)^1/2	15.580

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

using model chemistry: B3PW91/STO-3G

States and conformations

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