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	hartrees
Energy at 0K	-116.024968
Energy at 298.15K	-116.027695
HF Energy	-116.024968
Nuclear repulsion energy	59.071960

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	3133	3026	0.00	275.21	0.05	0.10
2	A₁	1527	1475	0.00	31.50	0.62	0.77
3	A₁	1117	1079	0.00	44.45	0.33	0.49
4	B₁	905	874	0.00	28.60	0.75	0.86
5	B₂	3130	3023	3.36	44.44	0.75	0.86
6	B₂	2060	1989	43.81	0.28	0.75	0.86
7	B₂	1488	1437	3.89	0.65	0.75	0.86
8	E	3201	3092	4.31	106.14	0.75	0.86
8	E	3201	3092	4.31	106.14	0.75	0.86
9	E	1064	1028	0.42	0.85	0.75	0.86
9	E	1064	1028	0.42	0.85	0.75	0.86
10	E	897	866	79.53	0.08	0.75	0.86
10	E	897	866	79.53	0.08	0.75	0.86
11	E	359	347	6.01	3.72	0.75	0.86
11	E	359	347	6.01	3.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.308
C3	0.000	0.000	-1.308
H4	0.000	0.928	1.877
H5	0.000	-0.928	1.877
H6	0.928	0.000	-1.877
H7	-0.928	0.000	-1.877

	C1	C2	C3	H4	H5	H6	H7
C1		1.3083	1.3083	2.0936	2.0936	2.0936	2.0936
C2	1.3083		2.6166	1.0882	1.0882	3.3175	3.3175
C3	1.3083	2.6166		3.3175	3.3175	1.0882	1.0882
H4	2.0936	1.0882	3.3175		1.8557	3.9763	3.9763
H5	2.0936	1.0882	3.3175	1.8557		3.9763	3.9763
H6	2.0936	3.3175	1.0882	3.9763	3.9763		1.8557
H7	2.0936	3.3175	1.0882	3.9763	3.9763	1.8557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.496	C1	C2	H5	121.496
C1	C3	H6	121.496	C1	C3	H7	121.496
C2	C1	C3	180.000	H4	C2	H5	117.008
H6	C3	H7	117.008

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: TPSSh/3-21G*

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	0.118
2	C	-0.517
3	C	-0.517
4	H	0.229
5	H	0.229
6	H	0.229
7	H	0.229

<r²>	49.195
(<r²>)^1/2	7.014

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)