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	hartrees
Energy at 0K	-5228.612945
Energy at 298.15K
HF Energy	-5228.612945
Nuclear repulsion energy	468.622170

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'	3242	3242	8.33	45.95	0.38	0.55
2	A'	1383	1383	40.63	6.11	0.73	0.85
3	A'	1217	1217	80.63	2.27	0.74	0.85
4	A'	643	643	23.49	8.60	0.13	0.23
5	A'	375	375	3.88	4.57	0.27	0.42
6	A'	172	172	0.44	4.16	0.57	0.72
7	A"	1270	1270	72.75	8.15	0.75	0.86
8	A"	745	745	147.91	6.03	0.75	0.86
9	A"	300	300	0.16	2.65	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.100	0.795	0.000
H2	-1.067	1.365	0.000
F3	0.967	1.676	0.000
Br4	-0.100	-0.303	1.649
Br5	-0.100	-0.303	-1.649

	C1	H2	F3	Br4	Br5
C1		1.1223	1.3835	1.9816	1.9816
H2	1.1223		2.0573	2.5374	2.5374
F3	1.3835	2.0573		2.7885	2.7885
Br4	1.9816	2.5374	2.7885		3.2987
Br5	1.9816	2.5374	2.7885	3.2987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.938	H2	C1	Br4	106.351
H2	C1	Br5	106.351	F3	C1	Br4	110.662
F3	C1	Br5	110.662	Br4	C1	Br5	112.676

All results from a given calculation for CHBr₂F (dibromofluoromethane)

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	-0.038
2	H	0.103
3	F	-0.039
4	Br	-0.013
5	Br	-0.013

	x	y	z	Total
	-0.472	1.166	0.000	1.258
CHELPG
AIM
ESP

	x	y	z
x	1.161	0.270	0.000
y	0.270	2.397	0.000
z	0.000	0.000	5.110

<r²>	264.917
(<r²>)^1/2	16.276

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)