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	hartrees
Energy at 0K	-2813.848413
Energy at 298.15K
HF Energy	-2813.848413
Nuclear repulsion energy	254.827781

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'	3071	3029	13.42	91.55	0.24	0.38
2	A'	1252	1235	68.82	1.95	0.27	0.42
3	A'	1062	1047	276.13	1.08	0.48	0.65
4	A'	667	658	131.44	10.04	0.22	0.36
5	A'	563	556	6.73	2.51	0.25	0.40
6	A'	296	292	2.22	6.27	0.29	0.46
7	A"	1328	1310	8.55	3.17	0.75	0.86
8	A"	1080	1066	226.08	1.42	0.75	0.86
9	A"	301	297	0.13	1.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.426	-0.933	0.000
H2	-1.516	-0.990	0.000
Br3	0.077	0.978	0.000
F4	0.077	-1.535	1.095
F5	0.077	-1.535	-1.095

	C1	H2	Br3	F4	F5
C1		1.0919	1.9755	1.3471	1.3471
H2	1.0919		2.5315	2.0084	2.0084
Br3	1.9755	2.5315		2.7414	2.7414
F4	1.3471	2.0084	2.7414		2.1899
F5	1.3471	2.0084	2.7414	2.1899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.723	H2	C1	F4	110.432
H2	C1	F5	110.432	Br3	C1	F4	109.748
Br3	C1	F5	109.748	F4	C1	F5	108.751

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

using model chemistry: B97D3/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	0.261
2	H	0.102
3	Br	-0.090
4	F	-0.136
5	F	-0.136

	x	y	z	Total
	-1.342	-0.220	0.000	1.360
CHELPG
AIM
ESP

	x	y	z
x	4.343	0.459	0.000
y	0.459	6.761	0.000
z	0.000	0.000	4.500

<r²>	128.553
(<r²>)^1/2	11.338

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

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