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	hartrees
Energy at 0K	-3527.276768
Energy at 298.15K
HF Energy	-3527.276768
Nuclear repulsion energy	396.155752

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'	3416	3041	0.23	67.77	0.31	0.47
2	A'	1339	1192	52.91	6.50	0.63	0.77
3	A'	815	726	125.60	11.64	0.71	0.83
4	A'	655	583	17.90	15.34	0.07	0.12
5	A'	361	322	0.47	8.11	0.22	0.37
6	A'	245	218	0.11	4.87	0.56	0.72
7	A"	1395	1242	33.50	6.46	0.75	0.86
8	A"	873	777	139.28	10.14	0.75	0.86
9	A"	240	213	0.12	3.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.669	-0.138	0.000
H2	-1.563	0.451	0.000
Br3	0.809	1.106	0.000
Cl4	-0.669	-1.127	1.456
Cl5	-0.669	-1.127	-1.456

	C1	H2	Br3	Cl4	Cl5
C1		1.0706	1.9326	1.7599	1.7599
H2	1.0706		2.4609	2.3259	2.3259
Br3	1.9326	2.4609		3.0485	3.0485
Cl4	1.7599	2.3259	3.0485		2.9117
Cl5	1.7599	2.3259	3.0485	2.9117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.497	H2	C1	Cl4	108.028
H2	C1	Cl5	108.028	Br3	C1	Cl4	111.211
Br3	C1	Cl5	111.211	Cl4	C1	Cl5	111.625

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

using model chemistry: ROHF/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	-0.340
2	H	0.298
3	Br	-0.040
4	Cl	0.041
5	Cl	0.041

	x	y	z	Total
	-0.971	0.802	0.000	1.260
CHELPG
AIM
ESP

<r²>	232.660
(<r²>)^1/2	15.253

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

using model chemistry: ROHF/6-31G*

States and conformations

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