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	hartrees
Energy at 0K	-3073.147885
Energy at 298.15K	-3073.153157
HF Energy	-3073.147885
Nuclear repulsion energy	218.513245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3020	2.82
2	A'	1410	1356	0.18
3	A'	1230	1183	45.00
4	A'	758	729	100.61
5	A'	623	599	31.64
6	A'	230	221	0.20
7	A"	3235	3111	1.62
8	A"	1138	1094	0.00
9	A"	849	816	2.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.023	0.000
Br2	0.840	-0.719	0.000
Cl3	-1.767	0.938	0.000
H4	0.321	1.539	0.907
H5	0.321	1.539	-0.907

	C1	Br2	Cl3	H4	H5
C1		1.9341	1.7692	1.0919	1.0919
Br2	1.9341		3.0895	2.4884	2.4884
Cl3	1.7692	3.0895		2.3549	2.3549
H4	1.0919	2.4884	2.3549		1.8136
H5	1.0919	2.4884	2.3549	1.8136

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.001	Br2	C1	H4	107.345
Br2	C1	H5	107.345	Cl3	C1	H4	108.459
Cl3	C1	H5	108.459	H4	C1	H5	112.301

All results from a given calculation for CH₂BrCl (Methane, bromochloro-)

using model chemistry: PBE1PBE/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	-0.384
2	Br	0.291
3	Cl	-0.027
4	H	0.060
5	H	0.060

	x	y	z	Total
	0.823	1.386	0.000	1.612
CHELPG
AIM
ESP

	x	y	z
x	8.465	-1.452	0.000
y	-1.452	7.494	0.000
z	0.000	0.000	5.786

<r²>	147.034
(<r²>)^1/2	12.126

All results from a given calculation for CH2BrCl (Methane, bromochloro-)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂BrCl (Methane, bromochloro-)