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	hartrees
Energy at 0K	-2798.982332
Energy at 298.15K
HF Energy	-2798.982332
Nuclear repulsion energy	254.114141

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'	3149	3041	29.19	88.71	0.28	0.43
2	A'	1309	1264	95.43	5.90	0.75	0.86
3	A'	1082	1044	196.63	2.24	0.17	0.29
4	A'	692	668	129.28	11.30	0.26	0.42
5	A'	530	512	9.15	2.48	0.40	0.57
6	A'	300	290	0.14	4.99	0.38	0.55
7	A"	1386	1339	20.26	7.62	0.75	0.86
8	A"	1154	1115	132.58	2.87	0.75	0.86
9	A"	284	274	1.05	2.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.436	-0.914	0.000
H2	-1.522	-0.956	0.000
Br3	0.078	0.970	0.000
F4	0.078	-1.529	1.122
F5	0.078	-1.529	-1.122

	C1	H2	Br3	F4	F5
C1		1.0868	1.9531	1.3791	1.3791
H2	1.0868		2.5036	2.0365	2.0365
Br3	1.9531	2.5036		2.7397	2.7397
F4	1.3791	2.0365	2.7397		2.2449
F5	1.3791	2.0365	2.7397	2.2449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.442	H2	C1	F4	110.803
H2	C1	F5	110.803	Br3	C1	F4	109.404
Br3	C1	F5	109.404	F4	C1	F5	108.957

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

using model chemistry: TPSSh/3-21G*

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	0.325
2	H	0.254
3	Br	-0.056
4	F	-0.261
5	F	-0.261

	x	y	z	Total
	-1.504	0.057	0.000	1.505
CHELPG
AIM
ESP

	x	y	z
x	2.923	0.477	0.000
y	0.477	5.159	0.000
z	0.000	0.000	3.039

<r²>	128.290
(<r²>)^1/2	11.327

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

using model chemistry: TPSSh/3-21G*

States and conformations

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