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	hartrees
Energy at 0K	-19.262662
Energy at 298.15K	-19.265448
HF Energy	-19.262662
Nuclear repulsion energy	31.376143

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	3095	3016	0.00	339.06	0.07	0.13
2	A₁	1481	1443	0.00	30.41	0.65	0.79
3	A₁	1079	1052	0.00	63.03	0.26	0.41
4	B₁	881	858	0.00	10.13	0.75	0.86
5	B₂	3093	3014	8.07	64.79	0.75	0.86
6	B₂	2004	1953	71.13	0.50	0.75	0.86
7	B₂	1443	1406	5.81	0.00	0.75	0.86
8	E	3183	3102	10.55	115.01	0.75	0.86
8	E	3183	3102	10.55	115.01	0.75	0.86
9	E	1040	1014	0.00	0.37	0.75	0.86
9	E	1040	1014	0.00	0.37	0.75	0.86
10	E	897	875	79.76	0.64	0.75	0.86
10	E	897	875	79.76	0.64	0.75	0.86
11	E	388	378	8.17	2.79	0.75	0.86
11	E	388	378	8.17	2.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.325
C3	0.000	0.000	-1.325
H4	0.000	0.929	1.894
H5	0.000	-0.929	1.894
H6	0.929	0.000	-1.894
H7	-0.929	0.000	-1.894

	C1	C2	C3	H4	H5	H6	H7
C1		1.3254	1.3254	2.1101	2.1101	2.1101	2.1101
C2	1.3254		2.6508	1.0897	1.0897	3.3512	3.3512
C3	1.3254	2.6508		3.3512	3.3512	1.0897	1.0897
H4	2.1101	1.0897	3.3512		1.8588	4.0103	4.0103
H5	2.1101	1.0897	3.3512	1.8588		4.0103	4.0103
H6	2.1101	3.3512	1.0897	4.0103	4.0103		1.8588
H7	2.1101	3.3512	1.0897	4.0103	4.0103	1.8588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.475	C1	C2	H5	121.475
C1	C3	H6	121.475	C1	C3	H7	121.475
C2	C1	C3	180.000	H4	C2	H5	117.050
H6	C3	H7	117.050

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B3LYP/CEP-121G

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	0.490
2	C	-0.552
3	C	-0.552
4	H	0.154
5	H	0.154
6	H	0.154
7	H	0.154

<r²>	43.260
(<r²>)^1/2	6.577

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)