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	hartrees
Energy at 0K	-2781.031667
Energy at 298.15K
HF Energy	-2781.031667
Nuclear repulsion energy	248.069222

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'	3155	3155	22.78	47.98	0.39	0.56
2	A'	1319	1319	91.34	7.09	0.72	0.84
3	A'	1156	1156	97.78	2.33	0.38	0.55
4	A'	701	701	68.53	10.07	0.30	0.46
5	A'	535	535	8.79	2.21	0.40	0.57
6	A'	317	317	0.82	4.17	0.44	0.61
7	A"	1425	1425	48.25	5.03	0.75	0.86
8	A"	1212	1212	60.40	4.33	0.75	0.86
9	A"	298	298	1.79	2.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	-0.945	0.000
H2	-1.557	-0.982	0.000
Br3	0.077	1.002	0.000
F4	0.077	-1.580	1.133
F5	0.077	-1.580	-1.133

	C1	H2	Br3	F4	F5
C1		1.1332	2.0108	1.3922	1.3922
H2	1.1332		2.5714	2.0766	2.0766
Br3	2.0108	2.5714		2.8195	2.8195
F4	1.3922	2.0766	2.8195		2.2654
F5	1.3922	2.0766	2.8195	2.2654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.372	H2	C1	F4	110.206
H2	C1	F5	110.206	Br3	C1	F4	110.574
Br3	C1	F5	110.574	F4	C1	F5	108.894

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

using model chemistry: TPSSh/STO-3G

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	0.103
2	H	0.086
3	Br	-0.067
4	F	-0.060
5	F	-0.060

	x	y	z	Total
	-0.911	-1.113	0.000	1.438
CHELPG
AIM
ESP

	x	y	z
x	1.110	0.423	0.000
y	0.423	3.566	0.000
z	0.000	0.000	1.342

<r²>	132.170
(<r²>)^1/2	11.497

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

using model chemistry: TPSSh/STO-3G

States and conformations

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