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	hartrees
Energy at 0K	-116.522538
Energy at 298.15K	-116.525254
HF Energy	-116.522538
Nuclear repulsion energy	59.017495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3156	3035	0.00	324.42	0.05	0.10
2	A₁	1461	1406	0.00	15.56	0.70	0.82
3	A₁	1121	1078	0.00	56.29	0.31	0.47
4	B₁	878	844	0.00	14.30	0.75	0.86
5	B₂	3152	3032	0.36	52.47	0.75	0.86
6	B₂	2093	2014	73.41	0.06	0.75	0.86
7	B₂	1393	1340	4.90	0.37	0.75	0.86
8	E	3246	3122	0.40	113.54	0.75	0.86
8	E	3246	3122	0.40	113.54	0.75	0.86
9	E	998	960	0.04	0.23	0.75	0.86
9	E	998	960	0.04	0.23	0.75	0.86
10	E	854	821	56.10	0.40	0.75	0.86
10	E	854	821	56.10	0.40	0.75	0.86
11	E	375	361	4.40	2.75	0.75	0.86
11	E	375	361	4.40	2.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.308
C3	0.000	0.000	-1.308
H4	0.000	0.936	1.873
H5	0.000	-0.936	1.873
H6	0.936	0.000	-1.873
H7	-0.936	0.000	-1.873

	C1	C2	C3	H4	H5	H6	H7
C1		1.3080	1.3080	2.0940	2.0940	2.0940	2.0940
C2	1.3080		2.6161	1.0935	1.0935	3.3160	3.3160
C3	1.3080	2.6161		3.3160	3.3160	1.0935	1.0935
H4	2.0940	1.0935	3.3160		1.8724	3.9732	3.9732
H5	2.0940	1.0935	3.3160	1.8724		3.9732	3.9732
H6	2.0940	3.3160	1.0935	3.9732	3.9732		1.8724
H7	2.0940	3.3160	1.0935	3.9732	3.9732	1.8724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.113	C1	C2	H5	121.113
C1	C3	H6	121.113	C1	C3	H7	121.113
C2	C1	C3	180.000	H4	C2	H5	117.773
H6	C3	H7	117.773

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: HSEh1PBE/cc-pVDZ

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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Number	Element	Mulliken
1	C	-0.082
2	C	-0.110
3	C	-0.110
4	H	0.076
5	H	0.076
6	H	0.076
7	H	0.076

<r²>	49.230
(<r²>)^1/2	7.016

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)