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	hartrees
Energy at 0K	-116.417966
Energy at 298.15K
HF Energy	-115.906721
Nuclear repulsion energy	59.166527

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.309
C3	0.000	0.000	-1.309
H4	0.000	0.928	1.865
H5	0.000	-0.928	1.865
H6	0.928	0.000	-1.865
H7	-0.928	0.000	-1.865

	C1	C2	C3	H4	H5	H6	H7
C1		1.3089	1.3089	2.0830	2.0830	2.0830	2.0830
C2	1.3089		2.6178	1.0820	1.0820	3.3066	3.3066
C3	1.3089	2.6178		3.3066	3.3066	1.0820	1.0820
H4	2.0830	1.0820	3.3066		1.8568	3.9537	3.9537
H5	2.0830	1.0820	3.3066	1.8568		3.9537	3.9537
H6	2.0830	3.3066	1.0820	3.9537	3.9537		1.8568
H7	2.0830	3.3066	1.0820	3.9537	3.9537	1.8568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.905	C1	C2	H5	120.905
C1	C3	H6	120.905	C1	C3	H7	120.905
C2	C1	C3	180.000	H4	C2	H5	118.190
H6	C3	H7	118.190

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: QCISD/daug-cc-pVTZ

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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All results from a given calculation for CH2CCH2 (allene)

using model chemistry: QCISD/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)