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	hartrees
Energy at 0K	-2812.434439
Energy at 298.15K
HF Energy	-2812.434439
Nuclear repulsion energy	255.975993

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'	3134	3048	18.00	98.53	0.25	0.40
2	A'	1264	1229	90.80	3.02	0.63	0.77
3	A'	1107	1076	291.77	1.54	0.35	0.52
4	A'	685	666	130.49	11.19	0.29	0.45
5	A'	570	554	7.34	2.30	0.36	0.53
6	A'	305	297	1.37	5.49	0.35	0.51
7	A"	1354	1317	27.74	4.74	0.75	0.86
8	A"	1149	1117	219.81	2.46	0.75	0.86
9	A"	303	294	0.45	2.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.429	-0.926	0.000
H2	-1.525	-0.982	0.000
Br3	0.077	0.972	0.000
F4	0.077	-1.526	1.092
F5	0.077	-1.526	-1.092

	C1	H2	Br3	F4	F5
C1		1.0971	1.9644	1.3446	1.3446
H2	1.0971		2.5262	2.0138	2.0138
Br3	1.9644	2.5262		2.7255	2.7255
F4	1.3446	2.0138	2.7255		2.1839
F5	1.3446	2.0138	2.7255	2.1839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.823	H2	C1	F4	110.718
H2	C1	F5	110.718	Br3	C1	F4	109.481
Br3	C1	F5	109.481	F4	C1	F5	108.604

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

using model chemistry: TPSSh/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	0.325
2	H	0.085
3	Br	-0.095
4	F	-0.157
5	F	-0.157

	x	y	z	Total
	-1.405	-0.287	0.000	1.434
CHELPG
AIM
ESP

	x	y	z
x	3.091	0.547	0.000
y	0.547	5.614	0.000
z	0.000	0.000	3.121

<r²>	127.188
(<r²>)^1/2	11.278

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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