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	hartrees
Energy at 0K	-3530.777202
Energy at 298.15K
HF Energy	-3530.777202
Nuclear repulsion energy	395.243594

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'	3219	3059	0.82	76.23	0.28	0.44
2	A'	1217	1157	37.41	6.24	0.68	0.81
3	A'	749	712	129.93	4.93	0.65	0.79
4	A'	618	587	20.25	10.53	0.04	0.07
5	A'	338	321	0.32	7.79	0.25	0.40
6	A'	229	218	0.04	4.77	0.60	0.75
7	A"	1263	1201	23.73	7.66	0.75	0.86
8	A"	788	749	148.97	3.95	0.75	0.86
9	A"	224	213	0.08	3.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.675	-0.131	0.000
H2	-1.576	0.473	0.000
Br3	0.816	1.102	0.000
Cl4	-0.675	-1.126	1.460
Cl5	-0.675	-1.126	-1.460

	C1	H2	Br3	Cl4	Cl5
C1		1.0847	1.9353	1.7667	1.7667
H2	1.0847		2.4734	2.3450	2.3450
Br3	1.9353	2.4734		3.0528	3.0528
Cl4	1.7667	2.3450	3.0528		2.9210
Cl5	1.7667	2.3450	3.0528	2.9210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.548	H2	C1	Cl4	108.262
H2	C1	Cl5	108.262	Br3	C1	Cl4	111.023
Br3	C1	Cl5	111.023	Cl4	C1	Cl5	111.517

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

using model chemistry: M06-2X/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	-0.347
2	H	0.257
3	Br	-0.022
4	Cl	0.056
5	Cl	0.056

	x	y	z	Total
	-0.938	0.752	0.000	1.202
CHELPG
AIM
ESP

	x	y	z
x	5.806	1.654	0.000
y	1.654	7.119	0.000
z	0.000	0.000	7.479

<r²>	233.073
(<r²>)^1/2	15.267

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

using model chemistry: M06-2X/6-31G**

States and conformations

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