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	hartrees
Energy at 0K	-2812.602866
Energy at 298.15K
HF Energy	-2812.602866
Nuclear repulsion energy	253.299180

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'	3045	3028	6.48	91.27	0.23	0.37
2	A'	1234	1228	60.59	3.79	0.12	0.22
3	A'	1032	1026	265.21	0.80	0.70	0.83
4	A'	656	652	130.98	13.50	0.12	0.21
5	A'	550	547	5.58	2.94	0.16	0.28
6	A'	292	291	1.55	6.71	0.23	0.37
7	A"	1310	1303	4.63	2.99	0.75	0.86
8	A"	1036	1030	219.92	1.80	0.75	0.86
9	A"	294	292	0.07	1.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.431	-0.937	0.000
H2	-1.522	-1.001	0.000
Br3	0.077	0.984	0.000
F4	0.077	-1.545	1.101
F5	0.077	-1.545	-1.101

	C1	H2	Br3	F4	F5
C1		1.0929	1.9873	1.3564	1.3564
H2	1.0929		2.5489	2.0165	2.0165
Br3	1.9873	2.5489		2.7578	2.7578
F4	1.3564	2.0165	2.7578		2.2024
F5	1.3564	2.0165	2.7578	2.2024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.148	H2	C1	F4	110.372
H2	C1	F5	110.372	Br3	C1	F4	109.692
Br3	C1	F5	109.692	F4	C1	F5	108.558

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

using model chemistry: BLYP/6-311+G(3df,2p)

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	0.440
2	H	0.196
3	Br	-0.066
4	F	-0.285
5	F	-0.285

	x	y	z	Total
	-1.382	-0.038	0.000	1.383
CHELPG
AIM
ESP

	x	y	z
x	5.110	0.373	0.000
y	0.373	7.464	0.000
z	0.000	0.000	5.362

<r²>	130.335
(<r²>)^1/2	11.416

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

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

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