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	hartrees
Energy at 0K	-3533.681896
Energy at 298.15K	-3533.686299
HF Energy	-3533.681896
Nuclear repulsion energy	395.132747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3084	0.19
2	A'	1202	1154	40.59
3	A'	732	703	143.77
4	A'	609	584	26.21
5	A'	338	325	0.09
6	A'	226	217	0.05
7	A"	1257	1206	23.81
8	A"	776	745	178.39
9	A"	219	210	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.664	-0.147	0.000
H2	-1.569	0.443	0.000
Br3	0.804	1.117	0.000
Cl4	-0.664	-1.137	1.458
Cl5	-0.664	-1.137	-1.458

	C1	H2	Br3	Cl4	Cl5
C1		1.0806	1.9368	1.7618	1.7618
H2	1.0806		2.4666	2.3322	2.3322
Br3	1.9368	2.4666		3.0589	3.0589
Cl4	1.7618	2.3322	3.0589		2.9155
Cl5	1.7618	2.3322	3.0589	2.9155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.161	H2	C1	Cl4	107.856
H2	C1	Cl5	107.856	Br3	C1	Cl4	111.503
Br3	C1	Cl5	111.503	Cl4	C1	Cl5	111.668

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

using model chemistry: B1B95/6-311G**

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	-0.416
2	H	0.273
3	Br	0.068
4	Cl	0.037
5	Cl	0.037

	x	y	z	Total
	-0.874	0.752	0.000	1.152
CHELPG
AIM
ESP

	x	y	z
x	5.619	1.956	0.000
y	1.956	7.257	0.000
z	0.000	0.000	7.637

<r²>	233.710
(<r²>)^1/2	15.288

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

using model chemistry: B1B95/6-311G**

States and conformations

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