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	hartrees
Energy at 0K	-3530.084131
Energy at 298.15K
HF Energy	-3530.084131
Nuclear repulsion energy	395.115496

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'	3224	3064	0.54	68.80	0.29	0.45
2	A'	1217	1157	37.48	6.27	0.65	0.79
3	A'	742	705	134.49	3.75	0.60	0.75
4	A'	617	586	25.21	9.66	0.04	0.08
5	A'	341	324	0.28	8.10	0.25	0.39
6	A'	228	217	0.01	5.03	0.58	0.73
7	A"	1277	1213	24.01	7.40	0.75	0.86
8	A"	788	749	162.71	2.50	0.75	0.86
9	A"	222	211	0.04	3.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.671	-0.139	0.000
H2	-1.575	0.464	0.000
Br3	0.812	1.107	0.000
Cl4	-0.671	-1.128	1.461
Cl5	-0.671	-1.128	-1.461

	C1	H2	Br3	Cl4	Cl5
C1		1.0861	1.9376	1.7643	1.7643
H2	1.0861		2.4723	2.3420	2.3420
Br3	1.9376	2.4723		3.0547	3.0547
Cl4	1.7643	2.3420	3.0547		2.9224
Cl5	1.7643	2.3420	3.0547	2.9224

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.253	H2	C1	Cl4	108.128
H2	C1	Cl5	108.128	Br3	C1	Cl4	111.125
Br3	C1	Cl5	111.125	Cl4	C1	Cl5	111.830

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

using model chemistry: PBE1PBE/6-31G*

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	-0.420
2	H	0.302
3	Br	-0.012
4	Cl	0.065
5	Cl	0.065

	x	y	z	Total
	-0.909	0.738	0.000	1.171
CHELPG
AIM
ESP

	x	y	z
x	5.774	1.699	0.000
y	1.699	7.154	0.000
z	0.000	0.000	7.516

<r²>	233.110
(<r²>)^1/2	15.268

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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