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	hartrees
Energy at 0K	-2809.406330
Energy at 298.15K
HF Energy	-2809.213112
Nuclear repulsion energy	256.851312

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'	3194	3194	19.43	81.18	0.26	0.41
2	A'	1321	1321	109.69	3.50	0.66	0.79
3	A'	1138	1138	256.67	1.68	0.41	0.58
4	A'	711	711	122.66	11.91	0.25	0.41
5	A'	574	574	7.83	2.04	0.32	0.49
6	A'	314	314	0.56	5.23	0.33	0.49
7	A"	1409	1409	28.06	4.80	0.75	0.86
8	A"	1187	1187	187.14	2.27	0.75	0.86
9	A"	313	313	0.46	1.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.428	-0.923	0.000
H2	-1.513	-0.979	0.000
Br3	0.077	0.967	0.000
F4	0.077	-1.519	1.092
F5	0.077	-1.519	-1.092

	C1	H2	Br3	F4	F5
C1		1.0869	1.9562	1.3423	1.3423
H2	1.0869		2.5131	2.0031	2.0031
Br3	1.9562	2.5131		2.7151	2.7151
F4	1.3423	2.0031	2.7151		2.1833
F5	1.3423	2.0031	2.7151	2.1833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.907	H2	C1	F4	110.650
H2	C1	F5	110.650	Br3	C1	F4	109.391
Br3	C1	F5	109.391	F4	C1	F5	108.832

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

using model chemistry: B2PLYP/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	0.495
2	H	0.141
3	Br	-0.127
4	F	-0.254
5	F	-0.254

	x	y	z	Total
	-1.374	-0.253	0.000	1.397
CHELPG
AIM
ESP

	x	y	z
x	3.461	0.473	-0.000
y	0.473	5.586	0.001
z	-0.000	0.001	3.478

<r²>	126.455
(<r²>)^1/2	11.245

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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