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	hartrees
Energy at 0K	-2809.479822
Energy at 298.15K
HF Energy	-2809.479822
Nuclear repulsion energy	255.372565

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'	3078	3043	8.05	93.36	0.26	0.41
2	A'	1244	1230	76.20	3.72	0.41	0.58
3	A'	1056	1044	271.83	1.07	0.30	0.46
4	A'	676	668	132.62	12.57	0.14	0.24
5	A'	548	542	5.84	2.34	0.25	0.40
6	A'	304	300	0.51	5.20	0.32	0.49
7	A"	1299	1284	11.26	4.61	0.75	0.86
8	A"	1071	1058	237.96	1.79	0.75	0.86
9	A"	300	297	0.13	1.65	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.433	-0.915	0.000
H2	-1.530	-0.991	0.000
Br3	0.078	0.971	0.000
F4	0.078	-1.527	1.101
F5	0.078	-1.527	-1.101

	C1	H2	Br3	F4	F5
C1		1.0994	1.9540	1.3598	1.3598
H2	1.0994		2.5362	2.0217	2.0217
Br3	1.9540	2.5362		2.7301	2.7301
F4	1.3598	2.0217	2.7301		2.2030
F5	1.3598	2.0217	2.7301	2.2030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	109.089	H2	C1	F4	110.138
H2	C1	F5	110.138	Br3	C1	F4	109.635
Br3	C1	F5	109.635	F4	C1	F5	108.193

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	0.256
2	H	0.188
3	Br	-0.052
4	F	-0.196
5	F	-0.196

	x	y	z	Total
	-1.441	0.093	0.000	1.444
CHELPG
AIM
ESP

	x	y	z
x	4.400	0.418	0.000
y	0.418	6.777	0.000
z	0.000	0.000	4.587

<r²>	128.199
(<r²>)^1/2	11.323

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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