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	hartrees
Energy at 0K	-655.399323
Energy at 298.15K
HF Energy	-655.399323
Nuclear repulsion energy	203.248894

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'	3130	3130	11.38	87.51	0.23	0.38
2	A'	1289	1289	80.22	2.50	0.29	0.45
3	A'	1106	1106	278.45	1.19	0.70	0.82
4	A'	694	694	123.76	11.70	0.21	0.35
5	A'	580	580	6.11	2.23	0.26	0.41
6	A'	310	310	0.69	5.64	0.29	0.45
7	A"	1369	1369	11.46	3.60	0.75	0.86
8	A"	1132	1132	212.97	1.42	0.75	0.86
9	A"	307	307	0.18	1.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.426	-0.926	0.000
H2	-1.511	-0.985	0.000
Br3	0.077	0.971	0.000
F4	0.077	-1.524	1.088
F5	0.077	-1.524	-1.088

	C1	H2	Br3	F4	F5
C1		1.0863	1.9621	1.3394	1.3394
H2	1.0863		2.5193	1.9983	1.9983
Br3	1.9621	2.5193		2.7221	2.7221
F4	1.3394	1.9983	2.7221		2.1753
F5	1.3394	1.9983	2.7221	2.1753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.993	H2	C1	F4	110.498
H2	C1	F5	110.498	Br3	C1	F4	109.629
Br3	C1	F5	109.629	F4	C1	F5	108.585

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

using model chemistry: B3LYPultrafine/cc-pVTZ-PP

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	0.322
2	H	0.071
3	Br	-0.082
4	F	-0.156
5	F	-0.156

	x	y	z	Total
	-1.371	-0.071	0.000	1.373
CHELPG
AIM
ESP

	x	y	z
x	4.024	0.447	0.000
y	0.447	6.321	0.000
z	0.000	0.000	4.108

<r²>	117.522
(<r²>)^1/2	10.841

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

using model chemistry: B3LYPultrafine/cc-pVTZ-PP

States and conformations

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