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	hartrees
Energy at 0K	-115.003415
Energy at 298.15K	-115.006021
HF Energy	-114.938642
Nuclear repulsion energy	58.696225

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	3407	3407	0.00	132.81	0.07	0.13
2	A₁	1636	1636	0.00	37.71	0.70	0.82
3	A₁	1170	1170	0.00	29.33	0.37	0.54
4	B₁	969	969	0.00	14.42	0.75	0.86
5	B₂	3412	3412	41.35	19.17	0.75	0.86
6	B₂	2205	2205	0.74	0.13	0.75	0.86
7	B₂	1581	1581	0.02	4.24	0.75	0.86
8	E	3546	3546	1.32	60.87	0.75	0.86
8	E	3546	3546	1.32	60.87	0.75	0.86
9	E	1116	1116	0.15	0.21	0.75	0.86
9	E	1116	1116	0.15	0.21	0.75	0.86
10	E	942	942	28.94	0.01	0.75	0.86
10	E	942	942	28.94	0.01	0.75	0.86
11	E	367	367	0.64	1.79	0.75	0.86
11	E	367	367	0.64	1.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.315
C3	0.000	0.000	-1.315
H4	0.000	0.933	1.894
H5	0.000	-0.933	1.894
H6	0.933	0.000	-1.894
H7	-0.933	0.000	-1.894

	C1	C2	C3	H4	H5	H6	H7
C1		1.3151	1.3151	2.1112	2.1112	2.1112	2.1112
C2	1.3151		2.6301	1.0978	1.0978	3.3418	3.3418
C3	1.3151	2.6301		3.3418	3.3418	1.0978	1.0978
H4	2.1112	1.0978	3.3418		1.8655	4.0110	4.0110
H5	2.1112	1.0978	3.3418	1.8655		4.0110	4.0110
H6	2.1112	3.3418	1.0978	4.0110	4.0110		1.8655
H7	2.1112	3.3418	1.0978	4.0110	4.0110	1.8655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.824	C1	C2	H5	121.824
C1	C3	H6	121.824	C1	C3	H7	121.824
C2	C1	C3	180.000	H4	C2	H5	116.353
H6	C3	H7	116.353

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B2PLYP/STO-3G

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	0.009
2	C	-0.175
3	C	-0.175
4	H	0.085
5	H	0.085
6	H	0.085
7	H	0.085

<r²>	49.030
(<r²>)^1/2	7.002

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)