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	hartrees
Energy at 0K	-2810.080218
Energy at 298.15K
HF Energy	-2810.080218
Nuclear repulsion energy	256.095772

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'	3145	3021	19.88	83.78	0.26	0.42
2	A'	1296	1245	100.52	3.56	0.68	0.81
3	A'	1132	1087	262.62	1.49	0.36	0.53
4	A'	694	666	123.01	11.56	0.26	0.41
5	A'	573	550	8.05	2.04	0.33	0.49
6	A'	306	294	1.06	5.35	0.32	0.49
7	A"	1393	1338	28.44	4.93	0.75	0.86
8	A"	1177	1131	188.44	2.30	0.75	0.86
9	A"	308	296	0.42	1.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.428	-0.931	0.000
H2	-1.517	-0.982	0.000
Br3	0.077	0.972	0.000
F4	0.077	-1.525	1.091
F5	0.077	-1.525	-1.091

	C1	H2	Br3	F4	F5
C1		1.0905	1.9689	1.3405	1.3405
H2	1.0905		2.5212	2.0065	2.0065
Br3	1.9689	2.5212		2.7243	2.7243
F4	1.3405	2.0065	2.7243		2.1822
F5	1.3405	2.0065	2.7243	2.1822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.495	H2	C1	F4	110.834
H2	C1	F5	110.834	Br3	C1	F4	109.342
Br3	C1	F5	109.342	F4	C1	F5	108.963

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

using model chemistry: B3LYPultrafine/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	0.465
2	H	0.138
3	Br	-0.128
4	F	-0.237
5	F	-0.237

	x	y	z	Total
	-1.346	-0.333	0.000	1.387
CHELPG
AIM
ESP

	x	y	z
x	3.502	0.487	0.000
y	0.487	5.686	0.000
z	0.000	0.000	3.506

<r²>	127.024
(<r²>)^1/2	11.270

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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