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	hartrees
Energy at 0K	-2782.270986
Energy at 298.15K
HF Energy	-2782.270986
Nuclear repulsion energy	245.990279

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'	3054	3054	30.64	49.22	0.39	0.56
2	A'	1283	1283	88.70	7.20	0.70	0.82
3	A'	1128	1128	99.85	2.43	0.24	0.39
4	A'	673	673	69.09	9.30	0.31	0.48
5	A'	529	529	9.11	2.38	0.38	0.55
6	A'	307	307	1.35	4.47	0.43	0.60
7	A"	1393	1393	50.53	4.96	0.75	0.86
8	A"	1183	1183	65.03	4.30	0.75	0.86
9	A"	292	292	1.52	2.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.427	-0.960	0.000
H2	-1.568	-0.995	0.000
Br3	0.078	1.013	0.000
F4	0.078	-1.594	1.138
F5	0.078	-1.594	-1.138

	C1	H2	Br3	F4	F5
C1		1.1408	2.0365	1.3974	1.3974
H2	1.1408		2.5962	2.0885	2.0885
Br3	2.0365	2.5962		2.8441	2.8441
F4	1.3974	2.0885	2.8441		2.2767
F5	1.3974	2.0885	2.8441	2.2767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.139	H2	C1	F4	110.334
H2	C1	F5	110.334	Br3	C1	F4	110.456
Br3	C1	F5	110.456	F4	C1	F5	109.098

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

using model chemistry: B97D3/STO-3G

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	0.106
2	H	0.086
3	Br	-0.079
4	F	-0.056
5	F	-0.056

	x	y	z	Total
	-0.900	-1.224	0.000	1.520
CHELPG
AIM
ESP

	x	y	z
x	1.129	0.434	0.000
y	0.434	3.734	0.000
z	0.000	0.000	1.402

<r²>	134.132
(<r²>)^1/2	11.582

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

using model chemistry: B97D3/STO-3G

States and conformations

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