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	hartrees
Energy at 0K	-2812.573790
Energy at 298.15K
HF Energy	-2812.573790
Nuclear repulsion energy	255.796475

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'	3148	3054	5.63	90.46	0.22	0.36
2	A'	1266	1228	67.44	3.37	0.13	0.22
3	A'	1079	1047	269.78	1.33	0.71	0.83
4	A'	693	673	123.95	14.01	0.14	0.24
5	A'	563	546	5.22	2.34	0.18	0.30
6	A'	311	301	0.31	5.54	0.25	0.40
7	A"	1332	1292	6.15	2.79	0.75	0.86
8	A"	1097	1065	218.99	1.92	0.75	0.86
9	A"	306	297	0.11	1.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.431	-0.919	0.000
H2	-1.524	-0.993	0.000
Br3	0.078	0.971	0.000
F4	0.078	-1.527	1.095
F5	0.078	-1.527	-1.095

	C1	H2	Br3	F4	F5
C1		1.0949	1.9579	1.3514	1.3514
H2	1.0949		2.5339	2.0119	2.0119
Br3	1.9579	2.5339		2.7275	2.7275
F4	1.3514	2.0119	2.7275		2.1896
F5	1.3514	2.0119	2.7275	2.1896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.891	H2	C1	F4	110.216
H2	C1	F5	110.216	Br3	C1	F4	109.649
Br3	C1	F5	109.649	F4	C1	F5	108.209

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

using model chemistry: B3LYPultrafine/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	0.795
2	H	-0.325
3	Br	0.207
4	F	-0.338
5	F	-0.338

	x	y	z	Total
	-1.435	0.054	0.000	1.436
CHELPG
AIM
ESP

	x	y	z
x	4.858	0.376	0.000
y	0.376	7.008	0.000
z	0.000	0.000	5.027

<r²>	127.948
(<r²>)^1/2	11.311

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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