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	hartrees
Energy at 0K	-2650.938310
Energy at 298.15K	-2650.940701
HF Energy	-2650.938310
Nuclear repulsion energy	123.867161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3473	3343	97.99
2	Σ	2175	2093	29.84
3	Σ	601	578	1.39
4	Π	659	635	47.48
4	Π	659	635	47.48
5	Π	318	306	7.34
5	Π	318	306	7.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.313
C2	0.000	0.000	-1.113
Br3	0.000	0.000	0.684
H4	0.000	0.000	-3.374

	C1	C2	Br3	H4
C1		1.1996	2.9963	1.0618
C2	1.1996		1.7968	2.2613
Br3	2.9963	1.7968		4.0581
H4	1.0618	2.2613	4.0581

Number	Element	Mulliken
1	C	0.038
2	C	-0.412
3	Br	0.117
4	H	0.256

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B3LYP/Def2TZVPP

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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<r²>	84.735
(<r²>)^1/2	9.205