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	hartrees
Energy at 0K	-2811.957908
Energy at 298.15K
HF Energy	-2811.724729
Nuclear repulsion energy	256.737216

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	3181	5.44	87.10	0.21	0.35
2	A'	1289	1289	73.40	4.24	0.10	0.19
3	A'	1083	1083	261.86	1.08	0.72	0.84
4	A'	712	712	119.76	15.18	0.11	0.21
5	A'	565	565	4.70	2.51	0.16	0.27
6	A'	320	320	0.11	5.42	0.23	0.37
7	A"	1348	1348	6.41	2.74	0.75	0.86
8	A"	1103	1103	215.42	1.85	0.75	0.86
9	A"	312	312	0.11	1.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.432	-0.910	0.000
H2	-1.522	-0.988	0.000
Br3	0.078	0.966	0.000
F4	0.078	-1.519	1.096
F5	0.078	-1.519	-1.096

	C1	H2	Br3	F4	F5
C1		1.0930	1.9439	1.3527	1.3527
H2	1.0930		2.5249	2.0102	2.0102
Br3	1.9439	2.5249		2.7153	2.7153
F4	1.3527	2.0102	2.7153		2.1910
F5	1.3527	2.0102	2.7153	2.1910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	109.259	H2	C1	F4	110.103
H2	C1	F5	110.103	Br3	C1	F4	109.599
Br3	C1	F5	109.599	F4	C1	F5	108.163

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

using model chemistry: B2PLYP=FULLultrafine/daug-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	1.242
2	H	-0.319
3	Br	0.340
4	F	-0.632
5	F	-0.632

	x	y	z	Total
	-1.427	0.126	0.000	1.432
CHELPG
AIM
ESP

	x	y	z
x	5.064	0.333	0.000
y	0.333	7.013	0.003
z	0.000	0.003	5.239

<r²>	127.121
(<r²>)^1/2	11.275

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

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

States and conformations

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