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	hartrees
Energy at 0K	-3533.687023
Energy at 298.15K
HF Energy	-3533.687023
Nuclear repulsion energy	395.449001

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'	3203	3203	2.68	62.51	0.18	0.30
2	A'	1180	1180	31.83	3.26	0.49	0.66
3	A'	737	737	126.04	5.16	0.64	0.78
4	A'	613	613	20.47	14.98	0.05	0.09
5	A'	333	333	0.17	7.00	0.12	0.22
6	A'	222	222	0.00	3.51	0.47	0.64
7	A"	1214	1214	17.63	2.30	0.75	0.86
8	A"	778	778	144.45	3.05	0.75	0.86
9	A"	215	215	0.01	2.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.673	-0.131	0.000
H2	-1.582	0.468	0.000
Br3	0.815	1.104	0.000
Cl4	-0.673	-1.128	1.457
Cl5	-0.673	-1.128	-1.457

	C1	H2	Br3	Cl4	Cl5
C1		1.0879	1.9340	1.7652	1.7652
H2	1.0879		2.4798	2.3438	2.3438
Br3	1.9340	2.4798		3.0528	3.0528
Cl4	1.7652	2.3438	3.0528		2.9134
Cl5	1.7652	2.3438	3.0528	2.9134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.929	H2	C1	Cl4	108.105
H2	C1	Cl5	108.105	Br3	C1	Cl4	111.142
Br3	C1	Cl5	111.142	Cl4	C1	Cl5	111.224

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

using model chemistry: B1B95/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	-0.814
2	H	-0.253
3	Br	0.386
4	Cl	0.340
5	Cl	0.340

	x	y	z	Total
	-0.825	0.603	0.000	1.022
CHELPG
AIM
ESP

	x	y	z
x	8.577	1.697	0.000
y	1.697	9.871	0.000
z	0.000	0.000	10.072

<r²>	232.863
(<r²>)^1/2	15.260

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

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

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