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	hartrees
Energy at 0K	-2809.873777
Energy at 298.15K
HF Energy	-2809.873777
Nuclear repulsion energy	253.895728

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'	3244	3244	9.97	92.32	0.24	0.39
2	A'	1304	1304	97.11	6.34	0.74	0.85
3	A'	1108	1108	229.47	3.26	0.31	0.47
4	A'	694	694	127.08	14.55	0.36	0.53
5	A'	536	536	14.70	2.82	0.50	0.67
6	A'	311	311	0.18	5.69	0.44	0.61
7	A"	1380	1380	24.62	6.82	0.75	0.86
8	A"	1178	1178	172.41	4.32	0.75	0.86
9	A"	306	306	1.72	3.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.443	-0.919	0.000
H2	-1.525	-0.988	0.000
Br3	0.079	0.973	0.000
F4	0.079	-1.531	1.116
F5	0.079	-1.531	-1.116

	C1	H2	Br3	F4	F5
C1		1.0835	1.9625	1.3762	1.3762
H2	1.0835		2.5335	2.0278	2.0278
Br3	1.9625	2.5335		2.7415	2.7415
F4	1.3762	2.0278	2.7415		2.2328
F5	1.3762	2.0278	2.7415	2.2328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	109.124	H2	C1	F4	110.491
H2	C1	F5	110.491	Br3	C1	F4	109.137
Br3	C1	F5	109.137	F4	C1	F5	108.434

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

using model chemistry: M06-2X/6-31G

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	0.223
2	H	0.238
3	Br	0.115
4	F	-0.288
5	F	-0.288

	x	y	z	Total
	-1.899	0.267	0.000	1.918
CHELPG
AIM
ESP

	x	y	z
x	2.244	0.659	0.000
y	0.659	5.139	0.000
z	0.000	0.000	2.331

<r²>	129.284
(<r²>)^1/2	11.370

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

using model chemistry: M06-2X/6-31G

States and conformations

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