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	hartrees
Energy at 0K	-116.675705
Energy at 298.15K	-116.678428
HF Energy	-116.675705
Nuclear repulsion energy	59.221848

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	3136	3026	0.00	304.05	0.06	0.11
2	A₁	1490	1438	0.00	23.19	0.61	0.76
3	A₁	1113	1074	0.00	51.45	0.28	0.44
4	B₁	893	862	0.00	14.13	0.75	0.86
5	B₂	3132	3022	4.75	46.16	0.75	0.86
6	B₂	2060	1988	51.42	0.00	0.75	0.86
7	B₂	1437	1386	1.94	0.27	0.75	0.86
8	E	3208	3096	3.08	104.48	0.75	0.86
8	E	3208	3096	3.08	104.48	0.75	0.86
9	E	1018	983	0.65	0.21	0.75	0.86
9	E	1018	983	0.65	0.21	0.75	0.86
10	E	862	832	49.95	0.09	0.75	0.86
10	E	862	832	49.95	0.09	0.75	0.86
11	E	373	360	3.63	2.21	0.75	0.86
11	E	373	360	3.63	2.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.305
C3	0.000	0.000	-1.305
H4	0.000	0.926	1.872
H5	0.000	-0.926	1.872
H6	0.926	0.000	-1.872
H7	-0.926	0.000	-1.872

	C1	C2	C3	H4	H5	H6	H7
C1		1.3045	1.3045	2.0888	2.0888	2.0888	2.0888
C2	1.3045		2.6090	1.0864	1.0864	3.3089	3.3089
C3	1.3045	2.6090		3.3089	3.3089	1.0864	1.0864
H4	2.0888	1.0864	3.3089		1.8527	3.9668	3.9668
H5	2.0888	1.0864	3.3089	1.8527		3.9668	3.9668
H6	2.0888	3.3089	1.0864	3.9668	3.9668		1.8527
H7	2.0888	3.3089	1.0864	3.9668	3.9668	1.8527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.497	C1	C2	H5	121.497
C1	C3	H6	121.497	C1	C3	H7	121.497
C2	C1	C3	180.000	H4	C2	H5	117.005
H6	C3	H7	117.005

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: TPSSh/6-31G(2df,p)

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	0.416
2	C	-0.526
3	C	-0.526
4	H	0.159
5	H	0.159
6	H	0.159
7	H	0.159

<r²>	48.864
(<r²>)^1/2	6.990

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)