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	hartrees
Energy at 0K	-3532.435896
Energy at 298.15K
HF Energy	-3532.435896
Nuclear repulsion energy	390.383555

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'	3102	3102	2.16	66.86	0.19	0.31
2	A'	1125	1125	29.57	2.94	0.48	0.64
3	A'	681	681	128.77	4.34	0.42	0.59
4	A'	579	579	38.25	14.48	0.05	0.10
5	A'	320	320	0.12	8.56	0.12	0.22
6	A'	212	212	0.16	4.26	0.45	0.62
7	A"	1160	1160	15.89	2.42	0.75	0.86
8	A"	715	715	162.67	2.17	0.75	0.86
9	A"	206	206	0.01	2.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.680	-0.139	0.000
H2	-1.598	0.465	0.000
Br3	0.823	1.123	0.000
Cl4	-0.680	-1.145	1.474
Cl5	-0.680	-1.145	-1.474

	C1	H2	Br3	Cl4	Cl5
C1		1.0989	1.9625	1.7845	1.7845
H2	1.0989		2.5085	2.3681	2.3681
Br3	1.9625	2.5085		3.0941	3.0941
Cl4	1.7845	2.3681	3.0941		2.9484
Cl5	1.7845	2.3681	3.0941	2.9484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.621	H2	C1	Cl4	108.058
H2	C1	Cl5	108.058	Br3	C1	Cl4	111.241
Br3	C1	Cl5	111.241	Cl4	C1	Cl5	111.400

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

using model chemistry: PBEPBE/daug-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	-0.871
2	H	-0.241
3	Br	0.368
4	Cl	0.372
5	Cl	0.372

	x	y	z	Total
	-0.825	0.545	0.000	0.989
CHELPG
AIM
ESP

	x	y	z
x	9.070	1.864	0.000
y	1.864	10.528	0.000
z	0.000	0.000	10.737

<r²>	238.452
(<r²>)^1/2	15.442

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

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

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