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	hartrees
Energy at 0K	-2637.528922
Energy at 298.15K	-2637.531689
HF Energy	-2637.449232
Nuclear repulsion energy	121.440843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3525	3356	76.68
2	Σ	2198	2093	10.57
3	Σ	590	561	0.16
4	Π	872	830	30.85
4	Π	872	830	30.85
5	Π	426	406	17.99
5	Π	426	406	17.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.353
C2	0.000	0.000	-1.145
Br3	0.000	0.000	0.697
H4	0.000	0.000	-3.412

	C1	C2	Br3	H4
C1		1.2072	3.0496	1.0594
C2	1.2072		1.8424	2.2666
Br3	3.0496	1.8424		4.1090
H4	1.0594	2.2666	4.1090

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B2PLYP=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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