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	hartrees
Energy at 0K	-3534.590062
Energy at 298.15K
HF Energy	-3534.590062
Nuclear repulsion energy	389.149113

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'	3126	3126	1.23	64.08	0.20	0.33
2	A'	1138	1138	32.31	3.04	0.50	0.67
3	A'	660	660	123.22	5.68	0.37	0.54
4	A'	566	566	54.29	14.32	0.08	0.15
5	A'	319	319	0.11	9.00	0.13	0.23
6	A'	212	212	0.45	4.99	0.45	0.62
7	A"	1177	1177	17.53	2.16	0.75	0.86
8	A"	688	688	173.47	2.76	0.75	0.86
9	A"	207	207	0.03	2.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.683	-0.143	0.000
H2	-1.596	0.460	0.000
Br3	0.827	1.127	0.000
Cl4	-0.683	-1.149	1.477
Cl5	-0.683	-1.149	-1.477

	C1	H2	Br3	Cl4	Cl5
C1		1.0942	1.9733	1.7870	1.7870
H2	1.0942		2.5126	2.3674	2.3674
Br3	1.9733	2.5126		3.1053	3.1053
Cl4	1.7870	2.3674	3.1053		2.9544
Cl5	1.7870	2.3674	3.1053	2.9544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.438	H2	C1	Cl4	108.084
H2	C1	Cl5	108.084	Br3	C1	Cl4	111.244
Br3	C1	Cl5	111.244	Cl4	C1	Cl5	111.510

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

using model chemistry: B97D3/aug-cc-pVDZ

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	-0.606
2	H	0.076
3	Br	0.337
4	Cl	0.097
5	Cl	0.097

	x	y	z	Total
	-0.878	0.516	0.000	1.018
CHELPG
AIM
ESP

	x	y	z
x	8.714	1.939	0.000
y	1.939	10.186	0.000
z	0.000	0.000	10.362

<r²>	239.637
(<r²>)^1/2	15.480

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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