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	hartrees
Energy at 0K	-2636.099180
Energy at 298.15K	-2636.101943
HF Energy	-2635.865952
Nuclear repulsion energy	120.874703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3513	3513	61.67
2	Σ	2251	2251	6.14
3	Σ	585	585	0.00
4	Π	864	864	29.56
4	Π	864	864	29.56
5	Π	428	428	18.42
5	Π	428	428	18.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.360
C2	0.000	0.000	-1.155
Br3	0.000	0.000	0.700
H4	0.000	0.000	-3.423

	C1	C2	Br3	H4
C1		1.2050	3.0609	1.0625
C2	1.2050		1.8559	2.2675
Br3	3.0609	1.8559		4.1234
H4	1.0625	2.2675	4.1234

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP3=FULL/3-21G

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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