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	hartrees
Energy at 0K	-2647.875203
Energy at 298.15K
HF Energy	-2647.738987
Nuclear repulsion energy	123.793736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3525	3525	88.61
2	Σ	2171	2171	16.04
3	Σ	606	606	1.55
4	Π	690	690	39.37
4	Π	690	690	39.37
5	Π	377	377	6.67
5	Π	377	377	6.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.317
C2	0.000	0.000	-1.106
Br3	0.000	0.000	0.683
H4	0.000	0.000	-3.380

	C1	C2	Br3	H4
C1		1.2108	3.0008	1.0623
C2	1.2108		1.7900	2.2731
Br3	3.0008	1.7900		4.0631
H4	1.0623	2.2731	4.0631

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B2PLYP=FULLultrafine/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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