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	hartrees
Energy at 0K	-2908.774023
Energy at 298.15K
HF Energy	-2908.774023
Nuclear repulsion energy	372.177640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	1211	1102	622.68	5.99	0.49	0.66
2	A₁	843	767	54.87	6.73	0.03	0.06
3	A₁	383	349	0.00	6.57	0.27	0.43
4	E	1385	1261	310.82	0.87	0.75	0.86
4	E	1385	1261	310.82	0.87	0.75	0.86
5	E	605	551	2.95	0.72	0.75	0.86
5	E	605	551	2.95	0.72	0.75	0.86
6	E	333	303	0.04	0.84	0.75	0.86
6	E	333	303	0.04	0.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.811
Br2	0.000	0.000	1.111
F3	0.000	1.220	-1.260
F4	1.056	-0.610	-1.260
F5	-1.056	-0.610	-1.260

	C1	Br2	F3	F4	F5
C1		1.9224	1.2996	1.2996	1.2996
Br2	1.9224		2.6665	2.6665	2.6665
F3	1.2996	2.6665		2.1126	2.1126
F4	1.2996	2.6665	2.1126		2.1126
F5	1.2996	2.6665	2.1126	2.1126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.199	Br2	C1	F4	110.199
Br2	C1	F5	110.199	F3	C1	F4	108.734
F3	C1	F5	108.734	F4	C1	F5	108.734

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: HF/cc-pVTZ

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	0.622
2	Br	-0.098
3	F	-0.175
4	F	-0.175
5	F	-0.175

	x	y	z	Total
	0.000	0.000	0.430	0.430
CHELPG
AIM
ESP

<r²>	154.283
(<r²>)^1/2	12.421

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)