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	hartrees
Energy at 0K	-1375.952819
Energy at 298.15K
HF Energy	-1375.952819
Nuclear repulsion energy	316.164556

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'	3178	3178	1.17	62.73	0.20	0.34
2	A'	1180	1180	35.80	3.76	0.56	0.72
3	A'	702	702	134.62	3.93	0.63	0.77
4	A'	595	595	29.94	11.43	0.05	0.10
5	A'	322	322	0.16	8.23	0.20	0.33
6	A'	213	213	0.01	4.95	0.54	0.70
7	A"	1225	1225	18.51	2.98	0.75	0.86
8	A"	733	733	160.80	2.36	0.75	0.86
9	A"	206	206	0.00	3.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.676	-0.138	0.000
H2	-1.577	0.459	0.000
Br3	0.817	1.115	0.000
Cl4	-0.676	-1.137	1.464
Cl5	-0.676	-1.137	-1.464

	C1	H2	Br3	Cl4	Cl5
C1		1.0810	1.9493	1.7723	1.7723
H2	1.0810		2.4825	2.3456	2.3456
Br3	1.9493	2.4825		3.0730	3.0730
Cl4	1.7723	2.3456	3.0730		2.9283
Cl5	1.7723	2.3456	3.0730	2.9283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.464	H2	C1	Cl4	108.129
H2	C1	Cl5	108.129	Br3	C1	Cl4	111.239
Br3	C1	Cl5	111.239	Cl4	C1	Cl5	111.414

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

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	-0.042
2	H	0.159
3	Br	0.005
4	Cl	-0.061
5	Cl	-0.061

	x	y	z	Total
	-0.852	0.616	0.000	1.051
CHELPG
AIM
ESP

	x	y	z
x	7.045	1.915	0.000
y	1.915	8.540	0.000
z	0.000	0.000	8.833

<r²>	215.959
(<r²>)^1/2	14.696

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

using model chemistry: TPSSh/cc-pVTZ-PP

States and conformations

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