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	hartrees
Energy at 0K	-116.613956
Energy at 298.15K	-116.616552
HF Energy	-116.613956
Nuclear repulsion energy	58.545790

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	3048	3048	0.00	405.02	0.08	0.14
2	A₁	1426	1426	0.00	20.11	0.74	0.85
3	A₁	1076	1076	0.00	69.46	0.15	0.26
4	B₁	848	848	0.00	0.77	0.75	0.86
5	B₂	3044	3044	4.48	39.33	0.75	0.86
6	B₂	1977	1977	77.72	4.75	0.75	0.86
7	B₂	1374	1374	4.07	0.28	0.75	0.86
8	E	3123	3123	1.99	121.67	0.75	0.86
8	E	3123	3123	1.99	121.67	0.75	0.86
9	E	970	970	1.99	0.08	0.75	0.86
9	E	970	970	1.99	0.08	0.75	0.86
10	E	849	849	52.78	1.74	0.75	0.86
10	E	849	849	52.78	1.74	0.75	0.86
11	E	330	330	7.23	0.56	0.75	0.86
11	E	330	330	7.23	0.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.320
C3	0.000	0.000	-1.320
H4	0.000	0.937	1.893
H5	0.000	-0.937	1.893
H6	0.937	0.000	-1.893
H7	-0.937	0.000	-1.893

	C1	C2	C3	H4	H5	H6	H7
C1		1.3200	1.3200	2.1121	2.1121	2.1121	2.1121
C2	1.3200		2.6400	1.0982	1.0982	3.3468	3.3468
C3	1.3200	2.6400		3.3468	3.3468	1.0982	1.0982
H4	2.1121	1.0982	3.3468		1.8737	4.0111	4.0111
H5	2.1121	1.0982	3.3468	1.8737		4.0111	4.0111
H6	2.1121	3.3468	1.0982	4.0111	4.0111		1.8737
H7	2.1121	3.3468	1.0982	4.0111	4.0111	1.8737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.449	C1	C2	H5	121.449
C1	C3	H6	121.449	C1	C3	H7	121.449
C2	C1	C3	180.000	H4	C2	H5	117.101
H6	C3	H7	117.101

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: BLYP/daug-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	-0.073
2	C	1.705
3	C	1.705
4	H	-0.834
5	H	-0.834
6	H	-0.834
7	H	-0.834

<r²>	50.394
(<r²>)^1/2	7.099

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)