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	hartrees
Energy at 0K	-2650.928199
Energy at 298.15K	-2650.930609
HF Energy	-2650.928199
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3486	3329	100.85
2	Σ	2220	2120	24.27
3	Σ	609	581	1.42
4	Π	671	641	49.39
4	Π	671	641	49.39
5	Π	318	303	10.49
5	Π	318	303	10.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.310
C2	0.000	0.000	-1.113
Br3	0.000	0.000	0.683
H4	0.000	0.000	-3.373

	C1	C2	Br3	H4
C1		1.1970	2.9926	1.0635
C2	1.1970		1.7956	2.2605
Br3	2.9926	1.7956		4.0561
H4	1.0635	2.2605	4.0561

Number	Element	Mulliken
1	C	0.019
2	C	-0.256
3	Br	0.042
4	H	0.194

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: wB97X-D/TZVP

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>	84.511
(<r²>)^1/2	9.193