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	hartrees
Energy at 0K	-3515.593008
Energy at 298.15K
HF Energy	-3515.593008
Nuclear repulsion energy	384.090738

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'	3254	3135	1.42	75.41	0.27	0.42
2	A'	1214	1169	32.70	9.02	0.75	0.86
3	A'	712	686	159.51	5.98	0.35	0.52
4	A'	581	560	5.39	10.98	0.01	0.01
5	A'	310	299	0.31	12.39	0.29	0.45
6	A'	214	206	0.59	7.36	0.68	0.81
7	A"	1226	1181	15.43	9.41	0.75	0.86
8	A"	685	660	169.61	6.14	0.75	0.86
9	A"	209	201	0.03	7.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.672	-0.107	0.000
H2	-1.608	0.439	0.000
Br3	0.814	1.149	0.000
Cl4	-0.672	-1.177	1.509
Cl5	-0.672	-1.177	-1.509

	C1	H2	Br3	Cl4	Cl5
C1		1.0834	1.9464	1.8494	1.8494
H2	1.0834		2.5246	2.4004	2.4004
Br3	1.9464	2.5246		3.1459	3.1459
Cl4	1.8494	2.4004	3.1459		3.0170
Cl5	1.8494	2.4004	3.1459	3.0170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	109.548	H2	C1	Cl4	106.948
H2	C1	Cl5	106.948	Br3	C1	Cl4	111.921
Br3	C1	Cl5	111.921	Cl4	C1	Cl5	109.311

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

using model chemistry: HSEh1PBE/3-21G

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	-0.850
2	H	0.377
3	Br	0.239
4	Cl	0.117
5	Cl	0.117

	x	y	z	Total
	-0.691	1.553	0.000	1.700
CHELPG
AIM
ESP

	x	y	z
x	4.437	2.209	0.000
y	2.209	6.268	0.000
z	0.000	0.000	6.722

<r²>	246.092
(<r²>)^1/2	15.687

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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