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	hartrees
Energy at 0K	-5281.380380
Energy at 298.15K
HF Energy	-5281.380380
Nuclear repulsion energy	470.699633

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'	3221	3099	2.21	101.43	0.25	0.40
2	A'	1291	1242	14.97	9.05	0.75	0.86
3	A'	1042	1002	171.88	1.66	0.48	0.65
4	A'	581	559	32.63	12.65	0.18	0.31
5	A'	325	313	1.71	7.27	0.30	0.46
6	A'	162	156	0.07	7.71	0.56	0.72
7	A"	1179	1134	83.42	7.48	0.75	0.86
8	A"	633	609	234.08	5.40	0.75	0.86
9	A"	270	260	0.20	4.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.108	0.818	0.000
H2	-1.009	1.420	0.000
F3	1.021	1.640	0.000
Br4	-0.108	-0.301	1.635
Br5	-0.108	-0.301	-1.635

	C1	H2	F3	Br4	Br5
C1		1.0839	1.3958	1.9818	1.9818
H2	1.0839		2.0421	2.5395	2.5395
F3	1.3958	2.0421		2.7778	2.7778
Br4	1.9818	2.5395	2.7778		3.2703
Br5	1.9818	2.5395	2.7778	3.2703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.240	H2	C1	Br4	108.269
H2	C1	Br5	108.269	F3	C1	Br4	109.427
F3	C1	Br5	109.427	Br4	C1	Br5	111.193

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: TPSSh/6-31G

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	-0.283
2	H	0.283
3	F	-0.248
4	Br	0.124
5	Br	0.124

	x	y	z	Total
	-1.542	0.493	0.000	1.619
CHELPG
AIM
ESP

	x	y	z
x	2.746	0.327	0.000
y	0.327	4.487	0.000
z	0.000	0.000	8.549

<r²>	264.727
(<r²>)^1/2	16.270

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)