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	hartrees
Energy at 0K	-116.020353
Energy at 298.15K	-116.023104
HF Energy	-116.020353
Nuclear repulsion energy	59.216091

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	3139	3029	0.00	266.94	0.06	0.11
2	A₁	1532	1479	0.00	31.06	0.63	0.77
3	A₁	1128	1088	0.00	45.44	0.33	0.50
4	B₁	903	871	0.00	28.35	0.75	0.86
5	B₂	3137	3027	1.59	41.98	0.75	0.86
6	B₂	2079	2006	46.10	0.25	0.75	0.86
7	B₂	1490	1438	4.90	0.74	0.75	0.86
8	E	3206	3093	3.32	103.17	0.75	0.86
8	E	3206	3093	3.32	103.17	0.75	0.86
9	E	1067	1030	1.15	0.86	0.75	0.86
9	E	1067	1030	1.15	0.86	0.75	0.86
10	E	906	875	74.78	0.06	0.75	0.86
10	E	906	875	74.78	0.06	0.75	0.86
11	E	364	351	5.22	3.77	0.75	0.86
11	E	364	351	5.22	3.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.304
C3	0.000	0.000	-1.304
H4	0.000	0.925	1.874
H5	0.000	-0.925	1.874
H6	0.925	0.000	-1.874
H7	-0.925	0.000	-1.874

	C1	C2	C3	H4	H5	H6	H7
C1		1.3043	1.3043	2.0904	2.0904	2.0904	2.0904
C2	1.3043		2.6085	1.0870	1.0870	3.3106	3.3106
C3	1.3043	2.6085		3.3106	3.3106	1.0870	1.0870
H4	2.0904	1.0870	3.3106		1.8510	3.9706	3.9706
H5	2.0904	1.0870	3.3106	1.8510		3.9706	3.9706
H6	2.0904	3.3106	1.0870	3.9706	3.9706		1.8510
H7	2.0904	3.3106	1.0870	3.9706	3.9706	1.8510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.632	C1	C2	H5	121.632
C1	C3	H6	121.632	C1	C3	H7	121.632
C2	C1	C3	180.000	H4	C2	H5	116.736
H6	C3	H7	116.736

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B3LYPultrafine/3-21G

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	0.136
2	C	-0.493
3	C	-0.493
4	H	0.213
5	H	0.213
6	H	0.213
7	H	0.213

<r²>	49.039
(<r²>)^1/2	7.003

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)