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	hartrees
Energy at 0K	-3493.718354
Energy at 298.15K	-3493.722522
HF Energy	-3493.718354
Nuclear repulsion energy	383.074002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	2999	0.15
2	A'	1242	1135	33.50
3	A'	790	722	157.32
4	A'	632	577	13.84
5	A'	323	295	1.92
6	A'	212	194	1.34
7	A"	1225	1119	19.15
8	A"	789	721	147.70
9	A"	211	193	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-0.641	-0.123	0.000
H2	-1.633	0.393	0.000
Br3	0.780	1.173	0.000
Cl4	-0.641	-1.198	1.523
Cl5	-0.641	-1.198	-1.523

	C1	H2	Br3	Cl4	Cl5
C1		1.1177	1.9235	1.8635	1.8635
H2	1.1177		2.5358	2.4146	2.4146
Br3	1.9235	2.5358		3.1556	3.1556
Cl4	1.8635	2.4146	3.1556		3.0452
Cl5	1.8635	2.4146	3.1556	3.0452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	110.143	H2	C1	Cl4	105.430
H2	C1	Cl5	105.430	Br3	C1	Cl4	112.865
Br3	C1	Cl5	112.865	Cl4	C1	Cl5	109.586

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

using model chemistry: PBEPBE/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	-0.068
2	H	0.151
3	Br	0.112
4	Cl	-0.097
5	Cl	-0.097

	x	y	z	Total
	-0.432	1.849	0.000	1.899
CHELPG
AIM
ESP

	x	y	z
x	2.257	1.601	0.000
y	1.601	3.781	0.000
z	0.000	0.000	3.985

<r²>	245.380
(<r²>)^1/2	15.665

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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