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	hartrees
Energy at 0K	-2812.034015
Energy at 298.15K
HF Energy	-2812.034015
Nuclear repulsion energy	258.421342

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'	3175	3044	20.82	82.52	0.26	0.41
2	A'	1321	1266	109.64	3.52	0.62	0.76
3	A'	1143	1095	301.15	1.44	0.55	0.71
4	A'	721	691	130.26	11.37	0.29	0.45
5	A'	592	568	7.40	2.08	0.40	0.57
6	A'	323	310	0.59	5.17	0.36	0.53
7	A"	1403	1345	25.69	5.24	0.75	0.86
8	A"	1179	1131	231.78	2.12	0.75	0.86
9	A"	318	305	0.47	2.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	-0.916	0.000
H2	-1.508	-0.984	0.000
Br3	0.076	0.962	0.000
F4	0.076	-1.511	1.083
F5	0.076	-1.511	-1.083

	C1	H2	Br3	F4	F5
C1		1.0886	1.9436	1.3319	1.3319
H2	1.0886		2.5099	1.9898	1.9898
Br3	1.9436	2.5099		2.7003	2.7003
F4	1.3319	1.9898	2.7003		2.1656
F5	1.3319	1.9898	2.7003	2.1656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.422	H2	C1	F4	110.178
H2	C1	F5	110.178	Br3	C1	F4	109.639
Br3	C1	F5	109.639	F4	C1	F5	108.774

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

using model chemistry: PBE1PBE/6-311G*

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	0.158
2	H	0.243
3	Br	-0.043
4	F	-0.179
5	F	-0.179

	x	y	z	Total
	-1.456	-0.144	0.000	1.463
CHELPG
AIM
ESP

	x	y	z
x	3.109	0.533	0.000
y	0.533	5.586	0.000
z	0.000	0.000	3.135

<r²>	125.452
(<r²>)^1/2	11.201

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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