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	hartrees
Energy at 0K	-3529.955712
Energy at 298.15K
HF Energy	-3529.955712
Nuclear repulsion energy	391.541099

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'	3120	3085	1.74	69.25	0.24	0.39
2	A'	1152	1139	36.85	5.65	0.52	0.68
3	A'	682	674	141.06	3.26	0.48	0.65
4	A'	581	574	44.81	12.71	0.04	0.09
5	A'	323	319	0.09	8.61	0.22	0.36
6	A'	216	213	0.06	5.44	0.51	0.68
7	A"	1197	1183	21.24	5.43	0.75	0.86
8	A"	708	700	183.27	2.44	0.75	0.86
9	A"	212	210	0.00	3.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.692	-0.121	0.000
H2	-1.594	0.499	0.000
Br3	0.836	1.104	0.000
Cl4	-0.692	-1.130	1.471
Cl5	-0.692	-1.130	-1.471

	C1	H2	Br3	Cl4	Cl5
C1		1.0945	1.9586	1.7836	1.7836
H2	1.0945		2.5042	2.3727	2.3727
Br3	1.9586	2.5042		3.0806	3.0806
Cl4	1.7836	2.3727	3.0806		2.9419
Cl5	1.7836	2.3727	3.0806	2.9419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.765	H2	C1	Cl4	108.681
H2	C1	Cl5	108.681	Br3	C1	Cl4	110.726
Br3	C1	Cl5	110.726	Cl4	C1	Cl5	111.120

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.519
2	H	0.285
3	Br	0.002
4	Cl	0.116
5	Cl	0.116

	x	y	z	Total
	-0.890	0.683	0.000	1.122
CHELPG
AIM
ESP

	x	y	z
x	7.550	1.865	0.000
y	1.865	8.934	0.000
z	0.000	0.000	9.165

<r²>	237.095
(<r²>)^1/2	15.398

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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