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	hartrees
Energy at 0K	-3532.590395
Energy at 298.15K
HF Energy	-3532.590395
Nuclear repulsion energy	394.653353

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'	3207	3074	0.11	63.14	0.27	0.42
2	A'	1222	1171	41.17	6.46	0.67	0.80
3	A'	737	706	147.27	3.97	0.67	0.80
4	A'	616	590	22.10	9.56	0.05	0.09
5	A'	341	327	0.05	8.64	0.28	0.44
6	A'	228	218	0.04	6.12	0.59	0.74
7	A"	1277	1224	23.53	6.17	0.75	0.86
8	A"	774	742	179.34	2.26	0.75	0.86
9	A"	220	211	0.00	5.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.664	-0.146	0.000
H2	-1.575	0.441	0.000
Br3	0.804	1.118	0.000
Cl4	-0.664	-1.138	1.460
Cl5	-0.664	-1.138	-1.460

	C1	H2	Br3	Cl4	Cl5
C1		1.0836	1.9378	1.7648	1.7648
H2	1.0836		2.4733	2.3354	2.3354
Br3	1.9378	2.4733		3.0624	3.0624
Cl4	1.7648	2.3354	3.0624		2.9194
Cl5	1.7648	2.3354	3.0624	2.9194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.428	H2	C1	Cl4	107.740
H2	C1	Cl5	107.740	Br3	C1	Cl4	111.517
Br3	C1	Cl5	111.517	Cl4	C1	Cl5	111.613

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

using model chemistry: PBE1PBE/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	-0.525
2	H	0.356
3	Br	0.079
4	Cl	0.045
5	Cl	0.045

	x	y	z	Total
	-0.885	0.757	0.000	1.165
CHELPG
AIM
ESP

	x	y	z
x	5.593	1.943	0.000
y	1.943	7.228	0.000
z	0.000	0.000	7.617

<r²>	234.301
(<r²>)^1/2	15.307

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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