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	hartrees
Energy at 0K	-116.634320
Energy at 298.15K	-116.637050
HF Energy	-116.634320
Nuclear repulsion energy	59.356492

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	3148	3148	0.00	277.52	0.07	0.13
2	A₁	1499	1499	0.00	16.52	0.71	0.83
3	A₁	1120	1120	0.00	54.75	0.30	0.46
4	B₁	892	892	0.00	9.48	0.75	0.86
5	B₂	3145	3145	4.46	58.18	0.75	0.86
6	B₂	2086	2086	78.90	0.04	0.75	0.86
7	B₂	1438	1438	4.33	0.01	0.75	0.86
8	E	3228	3228	2.99	100.94	0.75	0.86
8	E	3228	3228	2.99	100.94	0.75	0.86
9	E	1033	1033	0.06	0.39	0.75	0.86
9	E	1033	1033	0.06	0.39	0.75	0.86
10	E	874	874	65.02	0.69	0.75	0.86
10	E	874	874	65.02	0.69	0.75	0.86
11	E	372	372	6.96	2.22	0.75	0.86
11	E	372	372	6.96	2.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.301
C3	0.000	0.000	-1.301
H4	0.000	0.929	1.863
H5	0.000	-0.929	1.863
H6	0.929	0.000	-1.863
H7	-0.929	0.000	-1.863

	C1	C2	C3	H4	H5	H6	H7
C1		1.3012	1.3012	2.0819	2.0819	2.0819	2.0819
C2	1.3012		2.6024	1.0856	1.0856	3.2980	3.2980
C3	1.3012	2.6024		3.2980	3.2980	1.0856	1.0856
H4	2.0819	1.0856	3.2980		1.8575	3.9513	3.9513
H5	2.0819	1.0856	3.2980	1.8575		3.9513	3.9513
H6	2.0819	3.2980	1.0856	3.9513	3.9513		1.8575
H7	2.0819	3.2980	1.0856	3.9513	3.9513	1.8575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.182	C1	C2	H5	121.182
C1	C3	H6	121.182	C1	C3	H7	121.182
C2	C1	C3	180.000	H4	C2	H5	117.636
H6	C3	H7	117.636

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: wB97X-D/6-311G*

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	0.133
2	C	-0.545
3	C	-0.545
4	H	0.239
5	H	0.239
6	H	0.239
7	H	0.239

<r²>	48.857
(<r²>)^1/2	6.990

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: wB97X-D/6-311G*

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)