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	hartrees
Energy at 0K	-2649.605288
Energy at 298.15K	-2649.607590
HF Energy	-2648.628450
Nuclear repulsion energy	123.620681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3471	3471
2	Σ	2072	2072
3	Σ	608	608
4	Π	616	616
4	Π	616	616
5	Π	297	297
5	Π	297	297

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.321
C2	0.000	0.000	-1.107
Br3	0.000	0.000	0.684
H4	0.000	0.000	-3.384

	C1	C2	Br3	H4
C1		1.2139	3.0057	1.0632
C2	1.2139		1.7917	2.2771
Br3	3.0057	1.7917		4.0688
H4	1.0632	2.2771	4.0688

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP4=FULL/6-311+G(3df,2p)

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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