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	hartrees
Energy at 0K	-116.685757
Energy at 298.15K	-116.688469
HF Energy	-116.685757
Nuclear repulsion energy	59.280885

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	3121	3016	0.00	302.79	0.07	0.14
2	A₁	1492	1442	0.00	20.64	0.67	0.80
3	A₁	1111	1073	0.00	52.58	0.30	0.46
4	B₁	888	858	0.00	9.77	0.75	0.86
5	B₂	3117	3011	7.04	60.92	0.75	0.86
6	B₂	2055	1985	66.52	0.12	0.75	0.86
7	B₂	1437	1388	3.53	0.00	0.75	0.86
8	E	3190	3082	4.75	112.07	0.75	0.86
8	E	3190	3082	4.75	112.07	0.75	0.86
9	E	1029	994	0.08	0.27	0.75	0.86
9	E	1029	994	0.08	0.27	0.75	0.86
10	E	858	829	60.80	0.45	0.75	0.86
10	E	858	829	60.80	0.45	0.75	0.86
11	E	369	357	6.00	2.13	0.75	0.86
11	E	369	357	6.00	2.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.303
C3	0.000	0.000	-1.303
H4	0.000	0.926	1.870
H5	0.000	-0.926	1.870
H6	0.926	0.000	-1.870
H7	-0.926	0.000	-1.870

	C1	C2	C3	H4	H5	H6	H7
C1		1.3027	1.3027	2.0872	2.0872	2.0872	2.0872
C2	1.3027		2.6054	1.0865	1.0865	3.3056	3.3056
C3	1.3027	2.6054		3.3056	3.3056	1.0865	1.0865
H4	2.0872	1.0865	3.3056		1.8528	3.9636	3.9636
H5	2.0872	1.0865	3.3056	1.8528		3.9636	3.9636
H6	2.0872	3.3056	1.0865	3.9636	3.9636		1.8528
H7	2.0872	3.3056	1.0865	3.9636	3.9636	1.8528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.500	C1	C2	H5	121.500
C1	C3	H6	121.500	C1	C3	H7	121.500
C2	C1	C3	180.000	H4	C2	H5	116.999
H6	C3	H7	116.999

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B3LYP/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	0.147
2	C	-0.522
3	C	-0.522
4	H	0.224
5	H	0.224
6	H	0.224
7	H	0.224

<r²>	49.110
(<r²>)^1/2	7.008

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)