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	hartrees
Energy at 0K	-2812.556766
Energy at 298.15K
HF Energy	-2812.556766
Nuclear repulsion energy	256.855065

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'	3131	3131	9.87	89.13	0.23	0.38
2	A'	1285	1285	74.49	2.02	0.25	0.40
3	A'	1095	1095	278.78	1.21	0.60	0.75
4	A'	695	695	127.26	11.10	0.21	0.35
5	A'	571	571	5.91	2.18	0.27	0.43
6	A'	310	310	0.64	5.47	0.30	0.47
7	A"	1358	1358	9.15	3.00	0.75	0.86
8	A"	1119	1119	222.09	1.48	0.75	0.86
9	A"	305	305	0.22	1.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.427	-0.918	0.000
H2	-1.512	-0.983	0.000
Br3	0.077	0.968	0.000
F4	0.077	-1.522	1.089
F5	0.077	-1.522	-1.089

	C1	H2	Br3	F4	F5
C1		1.0872	1.9525	1.3432	1.3432
H2	1.0872		2.5161	2.0004	2.0004
Br3	1.9525	2.5161		2.7177	2.7177
F4	1.3432	2.0004	2.7177		2.1784
F5	1.3432	2.0004	2.7177	2.1784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.353	H2	C1	F4	110.343
H2	C1	F5	110.343	Br3	C1	F4	109.716
Br3	C1	F5	109.716	F4	C1	F5	108.364

All results from a given calculation for CHBrF₂ (Methane, bromodifluoro-)

using model chemistry: TPSSh/Def2TZVPP

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	0.294
2	H	0.091
3	Br	-0.098
4	F	-0.144
5	F	-0.144

	x	y	z	Total
	-1.383	-0.114	0.000	1.388
CHELPG
AIM
ESP

	x	y	z
x	4.268	0.438	0.000
y	0.438	6.543	0.000
z	0.000	0.000	4.417

<r²>	126.783
(<r²>)^1/2	11.260

All results from a given calculation for CHBrF2 (Methane, bromodifluoro-)

using model chemistry: TPSSh/Def2TZVPP

States and conformations

All results from a given calculation for CHBrF₂ (Methane, bromodifluoro-)