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	hartrees
Energy at 0K	-2811.954680
Energy at 298.15K
HF Energy	-2811.723129
Nuclear repulsion energy	256.655275

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'	3181	3061	5.39	87.33	0.22	0.35
2	A'	1285	1236	73.59	3.40	0.13	0.23
3	A'	1082	1041	262.07	1.52	0.65	0.79
4	A'	711	684	119.03	13.96	0.14	0.24
5	A'	563	542	4.79	2.34	0.18	0.30
6	A'	319	307	0.08	5.18	0.26	0.41
7	A"	1343	1292	6.23	2.65	0.75	0.86
8	A"	1101	1059	215.05	2.03	0.75	0.86
9	A"	312	300	0.11	1.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.432	-0.910	0.000
H2	-1.523	-0.987	0.000
Br3	0.078	0.966	0.000
F4	0.078	-1.520	1.096
F5	0.078	-1.520	-1.096

	C1	H2	Br3	F4	F5
C1		1.0936	1.9434	1.3538	1.3538
H2	1.0936		2.5250	2.0117	2.0117
Br3	1.9434	2.5250		2.7165	2.7165
F4	1.3538	2.0117	2.7165		2.1912
F5	1.3538	2.0117	2.7165	2.1912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	109.268	H2	C1	F4	110.107
H2	C1	F5	110.107	Br3	C1	F4	109.648
Br3	C1	F5	109.648	F4	C1	F5	108.047

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

using model chemistry: B2PLYP=FULLultrafine/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	0.761
2	H	-0.258
3	Br	0.241
4	F	-0.372
5	F	-0.372

	x	y	z	Total
	-1.443	0.138	0.000	1.450
CHELPG
AIM
ESP

	x	y	z
x	4.785	0.363	-0.000
y	0.363	6.862	0.002
z	-0.000	0.002	4.963

<r²>	127.209
(<r²>)^1/2	11.279

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

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