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	hartrees
Energy at 0K	-3532.580770
Energy at 298.15K
HF Energy	-3532.325605
Nuclear repulsion energy	391.804997

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'	3220	3220	0.62	67.56	0.24	0.39
2	A'	1209	1209	48.92	4.82	0.63	0.77
3	A'	721	721	133.53	6.29	0.67	0.81
4	A'	603	603	24.52	9.97	0.08	0.14
5	A'	331	331	0.20	8.55	0.27	0.42
6	A'	221	221	0.00	6.30	0.60	0.75
7	A"	1257	1257	28.54	4.66	0.75	0.86
8	A"	760	760	152.83	4.25	0.75	0.86
9	A"	215	215	0.01	5.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.672	-0.144	0.000
H2	-1.575	0.447	0.000
Br3	0.813	1.124	0.000
Cl4	-0.672	-1.145	1.471
Cl5	-0.672	-1.145	-1.471

	C1	H2	Br3	Cl4	Cl5
C1		1.0791	1.9521	1.7792	1.7792
H2	1.0791		2.4819	2.3478	2.3478
Br3	1.9521	2.4819		3.0846	3.0846
Cl4	1.7792	2.3478	3.0846		2.9418
Cl5	1.7792	2.3478	3.0846	2.9418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.331	H2	C1	Cl4	107.929
H2	C1	Cl5	107.929	Br3	C1	Cl4	111.432
Br3	C1	Cl5	111.432	Cl4	C1	Cl5	111.523

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

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=FULLultrafine/TZVP

States and conformations

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