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	hartrees
Energy at 0K	-2812.544998
Energy at 298.15K
HF Energy	-2812.544998
Nuclear repulsion energy	252.259885

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'	3063	3057	5.94	97.38	0.23	0.37
2	A'	1212	1210	59.03	3.21	0.13	0.23
3	A'	1013	1011	260.69	1.22	0.52	0.69
4	A'	652	651	128.34	13.23	0.13	0.22
5	A'	535	534	4.83	2.85	0.17	0.29
6	A'	289	289	1.10	6.27	0.25	0.40
7	A"	1277	1275	3.68	3.17	0.75	0.86
8	A"	1017	1015	221.55	2.16	0.75	0.86
9	A"	290	289	0.06	1.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.436	-0.934	0.000
H2	-1.536	-1.007	0.000
Br3	0.078	0.985	0.000
F4	0.078	-1.549	1.110
F5	0.078	-1.549	-1.110

	C1	H2	Br3	F4	F5
C1		1.1018	1.9872	1.3693	1.3693
H2	1.1018		2.5641	2.0325	2.0325
Br3	1.9872	2.5641		2.7667	2.7667
F4	1.3693	2.0325	2.7667		2.2196
F5	1.3693	2.0325	2.7667	2.2196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.808	H2	C1	F4	110.206
H2	C1	F5	110.206	Br3	C1	F4	109.661
Br3	C1	F5	109.661	F4	C1	F5	108.290

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.797
2	H	-0.372
3	Br	0.179
4	F	-0.302
5	F	-0.302

	x	y	z	Total
	-1.404	0.013	0.000	1.404
CHELPG
AIM
ESP

	x	y	z
x	5.089	0.393	0.000
y	0.393	7.504	0.000
z	0.000	0.000	5.323

<r²>	131.139
(<r²>)^1/2	11.452

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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