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	hartrees
Energy at 0K	-916.329955
Energy at 298.15K
HF Energy	-916.329955
Nuclear repulsion energy	167.887107

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'	3123	3123	4.35	99.00	0.06	0.11
2	A'	1454	1454	0.03	8.68	0.72	0.84
3	A'	1242	1242	55.07	1.09	0.28	0.44
4	A'	720	720	106.87	4.43	0.42	0.59
5	A'	600	600	39.17	15.20	0.14	0.24
6	A'	219	219	0.22	5.86	0.44	0.61
7	A"	3208	3208	0.23	49.45	0.75	0.86
8	A"	1140	1140	0.01	3.49	0.75	0.86
9	A"	850	850	2.47	1.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.028	0.000
Br2	0.843	-0.728	0.000
Cl3	-1.774	0.955	0.000
H4	0.323	1.534	0.901
H5	0.323	1.534	-0.901

	C1	Br2	Cl3	H4	H5
C1		1.9477	1.7752	1.0827	1.0827
Br2	1.9477		3.1108	2.4893	2.4893
Cl3	1.7752	3.1108		2.3545	2.3545
H4	1.0827	2.4893	2.3545		1.8025
H5	1.0827	2.4893	2.3545	1.8025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.275	Br2	C1	H4	106.972
Br2	C1	H5	106.972	Cl3	C1	H4	108.507
Cl3	C1	H5	108.507	H4	C1	H5	112.686

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

using model chemistry: TPSSh/cc-pVTZ-PP

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	-0.094
2	Br	-0.060
3	Cl	-0.113
4	H	0.133
5	H	0.133

	x	y	z	Total
	0.841	1.359	0.000	1.598
CHELPG
AIM
ESP

	x	y	z
x	7.736	-1.561	0.000
y	-1.561	6.671	0.000
z	0.000	0.000	4.662

<r²>	135.799
(<r²>)^1/2	11.653

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

using model chemistry: TPSSh/cc-pVTZ-PP

States and conformations

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