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	hartrees
Energy at 0K	-3516.241486
Energy at 298.15K
HF Energy	-3516.241486
Nuclear repulsion energy	384.242262

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'	3259	3124	2.29	76.18	0.25	0.40
2	A'	1212	1162	35.70	9.22	0.75	0.86
3	A'	715	686	133.65	8.52	0.45	0.62
4	A'	572	548	5.99	12.60	0.01	0.01
5	A'	308	296	0.49	11.56	0.31	0.48
6	A'	211	202	0.88	7.30	0.66	0.80
7	A"	1230	1179	18.24	9.55	0.75	0.86
8	A"	718	689	141.85	9.29	0.75	0.86
9	A"	202	194	0.12	7.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.682	-0.101	0.000
H2	-1.611	0.452	0.000
Br3	0.826	1.141	0.000
Cl4	-0.682	-1.170	1.505
Cl5	-0.682	-1.170	-1.505

	C1	H2	Br3	Cl4	Cl5
C1		1.0815	1.9540	1.8457	1.8457
H2	1.0815		2.5326	2.4000	2.4000
Br3	1.9540	2.5326		3.1436	3.1436
Cl4	1.8457	2.4000	3.1436		3.0092
Cl5	1.8457	2.4000	3.1436	3.0092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	109.717	H2	C1	Cl4	107.244
H2	C1	Cl5	107.244	Br3	C1	Cl4	111.617
Br3	C1	Cl5	111.617	Cl4	C1	Cl5	109.210

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

using model chemistry: M06-2X/3-21G

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	-0.818
2	H	0.361
3	Br	0.232
4	Cl	0.113
5	Cl	0.113

	x	y	z	Total
	-0.715	1.539	0.000	1.697
CHELPG
AIM
ESP

	x	y	z
x	4.465	2.169	0.000
y	2.169	6.152	0.000
z	0.000	0.000	6.620

<r²>	245.954
(<r²>)^1/2	15.683

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

using model chemistry: M06-2X/3-21G

States and conformations

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