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	hartrees
Energy at 0K	-3532.713521
Energy at 298.15K
HF Energy	-3532.406370
Nuclear repulsion energy	394.547482

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'	3208	3208	2.86	60.17	0.17	0.29
2	A'	1206	1206	32.97	3.55	0.49	0.66
3	A'	727	727	117.00	5.58	0.67	0.80
4	A'	610	610	17.30	14.67	0.05	0.09
5	A'	331	331	0.11	7.29	0.11	0.21
6	A'	222	222	0.00	3.49	0.46	0.63
7	A"	1245	1245	18.59	2.23	0.75	0.86
8	A"	761	761	133.81	3.40	0.75	0.86
9	A"	215	215	0.00	2.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.672	-0.135	0.000
H2	-1.573	0.456	0.000
Br3	0.813	1.111	0.000
Cl4	-0.672	-1.133	1.460
Cl5	-0.672	-1.133	-1.460

	C1	H2	Br3	Cl4	Cl5
C1		1.0772	1.9384	1.7687	1.7687
H2	1.0772		2.4742	2.3385	2.3385
Br3	1.9384	2.4742		3.0616	3.0616
Cl4	1.7687	2.3385	3.0616		2.9198
Cl5	1.7687	2.3385	3.0616	2.9198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.757	H2	C1	Cl4	108.034
H2	C1	Cl5	108.034	Br3	C1	Cl4	111.272
Br3	C1	Cl5	111.272	Cl4	C1	Cl5	111.256

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

using model chemistry: B2PLYP=FULL/daug-cc-pVTZ

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

using model chemistry: B2PLYP=FULL/daug-cc-pVTZ

States and conformations

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