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	hartrees
Energy at 0K	-2649.048777
Energy at 298.15K	-2649.050998
HF Energy	-2648.614794
Nuclear repulsion energy	122.288044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3479	3358
2	Σ	2077	2004
3	Σ	603	582
4	Π	585	565
4	Π	585	565
5	Π	281	271
5	Π	281	271

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.348
C2	0.000	0.000	-1.117
Br3	0.000	0.000	0.692
H4	0.000	0.000	-3.425

	C1	C2	Br3	H4
C1		1.2320	3.0403	1.0769
C2	1.2320		1.8084	2.3089
Br3	3.0403	1.8084		4.1172
H4	1.0769	2.3089	4.1172

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP4=FULL/cc-pVDZ

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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