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	hartrees
Energy at 0K	-3527.079549
Energy at 298.15K
HF Energy	-3527.079549
Nuclear repulsion energy	387.084252

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'	3439	3105	2.04	81.71	0.27	0.43
2	A'	1317	1189	46.23	10.29	0.72	0.84
3	A'	753	680	122.26	22.47	0.64	0.78
4	A'	613	554	12.10	22.21	0.03	0.07
5	A'	337	304	0.78	14.58	0.26	0.41
6	A'	231	209	0.53	8.09	0.63	0.77
7	A"	1358	1226	29.16	9.58	0.75	0.86
8	A"	784	708	140.31	21.83	0.75	0.86
9	A"	227	205	0.38	7.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.681	-0.120	0.000
H2	-1.582	0.452	0.000
Br3	0.824	1.126	0.000
Cl4	-0.681	-1.151	1.503
Cl5	-0.681	-1.151	-1.503

	C1	H2	Br3	Cl4	Cl5
C1		1.0674	1.9539	1.8222	1.8222
H2	1.0674		2.4980	2.3750	2.3750
Br3	1.9539	2.4980		3.1155	3.1155
Cl4	1.8222	2.3750	3.1155		3.0058
Cl5	1.8222	2.3750	3.1155	3.0058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.914	H2	C1	Cl4	107.668
H2	C1	Cl5	107.668	Br3	C1	Cl4	111.141
Br3	C1	Cl5	111.141	Cl4	C1	Cl5	111.127

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

using model chemistry: HF/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	-0.714
2	H	0.325
3	Br	0.173
4	Cl	0.108
5	Cl	0.108

	x	y	z	Total
	-1.056	1.289	0.000	1.667
CHELPG
AIM
ESP

	x	y	z
x	4.658	2.201	0.000
y	2.201	6.220	0.000
z	0.000	0.000	6.739

<r²>	243.111
(<r²>)^1/2	15.592

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

using model chemistry: HF/6-31G

States and conformations

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