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	hartrees
Energy at 0K	-3515.390672
Energy at 298.15K
HF Energy	-3515.390672
Nuclear repulsion energy	380.182800

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'	3159	3130	0.50	77.59	0.28	0.43
2	A'	1162	1151	32.53	9.15	0.75	0.86
3	A'	668	661	194.82	4.96	0.25	0.40
4	A'	561	556	4.94	10.90	0.01	0.01
5	A'	295	293	0.28	14.21	0.27	0.43
6	A'	203	202	0.32	7.95	0.68	0.81
7	A"	1167	1157	14.52	9.52	0.75	0.86
8	A"	633	627	197.93	3.66	0.75	0.86
9	A"	199	197	0.01	8.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.675	-0.107	0.000
H2	-1.622	0.437	0.000
Br3	0.818	1.163	0.000
Cl4	-0.675	-1.191	1.526
Cl5	-0.675	-1.191	-1.526

	C1	H2	Br3	Cl4	Cl5
C1		1.0921	1.9600	1.8724	1.8724
H2	1.0921		2.5460	2.4245	2.4245
Br3	1.9600	2.5460		3.1784	3.1784
Cl4	1.8724	2.4245	3.1784		3.0524
Cl5	1.8724	2.4245	3.1784	3.0524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	109.766	H2	C1	Cl4	106.762
H2	C1	Cl5	106.762	Br3	C1	Cl4	112.042
Br3	C1	Cl5	112.042	Cl4	C1	Cl5	109.196

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

using model chemistry: PBEPBEultrafine/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	-0.807
2	H	0.362
3	Br	0.234
4	Cl	0.106
5	Cl	0.106

	x	y	z	Total
	-0.624	1.582	0.000	1.701
CHELPG
AIM
ESP

	x	y	z
x	4.606	2.390	0.000
y	2.390	6.632	0.000
z	0.000	0.000	7.100

<r²>	250.491
(<r²>)^1/2	15.827

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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