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	hartrees
Energy at 0K	-116.640814
Energy at 298.15K	-116.643529
HF Energy	-116.640814
Nuclear repulsion energy	58.572074

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	3026	0.00	296.69	0.06	0.11
2	A₁	1491	1433	0.00	19.87	0.70	0.83
3	A₁	1095	1053	0.00	54.67	0.33	0.50
4	B₁	881	846	0.00	9.42	0.75	0.86
5	B₂	3147	3025	2.87	52.54	0.75	0.86
6	B₂	2041	1962	74.36	0.14	0.75	0.86
7	B₂	1448	1392	12.44	0.45	0.75	0.86
8	E	3243	3117	7.71	95.76	0.75	0.86
8	E	3243	3117	7.71	95.76	0.75	0.86
9	E	1033	993	1.59	0.34	0.75	0.86
9	E	1033	993	1.59	0.34	0.75	0.86
10	E	914	878	99.79	2.50	0.75	0.86
10	E	914	878	99.79	2.50	0.75	0.86
11	E	362	348	9.53	3.13	0.75	0.86
11	E	362	348	9.53	3.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.324
C3	0.000	0.000	-1.324
H4	0.000	0.930	1.890
H5	0.000	-0.930	1.890
H6	0.930	0.000	-1.890
H7	-0.930	0.000	-1.890

	C1	C2	C3	H4	H5	H6	H7
C1		1.3236	1.3236	2.1064	2.1064	2.1064	2.1064
C2	1.3236		2.6471	1.0887	1.0887	3.3455	3.3455
C3	1.3236	2.6471		3.3455	3.3455	1.0887	1.0887
H4	2.1064	1.0887	3.3455		1.8593	4.0025	4.0025
H5	2.1064	1.0887	3.3455	1.8593		4.0025	4.0025
H6	2.1064	3.3455	1.0887	4.0025	4.0025		1.8593
H7	2.1064	3.3455	1.0887	4.0025	4.0025	1.8593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.364	C1	C2	H5	121.364
C1	C3	H6	121.364	C1	C3	H7	121.364
C2	C1	C3	180.000	H4	C2	H5	117.272
H6	C3	H7	117.272

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B3LYP/SDD

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	0.176
2	C	-0.536
3	C	-0.536
4	H	0.224
5	H	0.224
6	H	0.224
7	H	0.224

<r²>	49.957
(<r²>)^1/2	7.068

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)