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	hartrees
Energy at 0K	-2646.796375
Energy at 298.15K	-2646.798769
HF Energy	-2646.307525
Nuclear repulsion energy	124.389789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3525	3525
2	Σ	2163	2163
3	Σ	629	629
4	Π	623	623
4	Π	623	623
5	Π	330	330
5	Π	330	330

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.308
C2	0.000	0.000	-1.097
Br3	0.000	0.000	0.680
H4	0.000	0.000	-3.371

	C1	C2	Br3	H4
C1		1.2109	2.9884	1.0630
C2	1.2109		1.7776	2.2739
Br3	2.9884	1.7776		4.0514
H4	1.0630	2.2739	4.0514

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: CCSD(T)/6-31G(2df,p)

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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