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	hartrees
Energy at 0K	-116.535612
Energy at 298.15K	-116.538256
HF Energy	-116.535612
Nuclear repulsion energy	58.997869

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	3062	3028	0.00	352.46	0.08	0.14
2	A₁	1430	1414	0.00	21.67	0.72	0.83
3	A₁	1088	1076	0.00	56.55	0.26	0.41
4	B₁	860	850	0.00	3.54	0.75	0.86
5	B₂	3058	3024	1.56	57.23	0.75	0.86
6	B₂	2007	1984	79.55	2.54	0.75	0.86
7	B₂	1375	1359	6.94	0.07	0.75	0.86
8	E	3133	3098	0.75	108.76	0.75	0.86
8	E	3133	3098	0.75	108.76	0.75	0.86
9	E	979	968	0.06	0.07	0.75	0.86
9	E	979	968	0.06	0.07	0.75	0.86
10	E	823	814	64.21	0.21	0.75	0.86
10	E	823	814	64.21	0.21	0.75	0.86
11	E	358	354	7.41	1.07	0.75	0.86
11	E	358	354	7.41	1.07	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	0.933	1.878
H5	0.000	-0.933	1.878
H6	0.933	0.000	-1.878
H7	-0.933	0.000	-1.878

	C1	C2	C3	H4	H5	H6	H7
C1		1.3085	1.3085	2.0968	2.0968	2.0968	2.0968
C2	1.3085		2.6169	1.0931	1.0931	3.3199	3.3199
C3	1.3085	2.6169		3.3199	3.3199	1.0931	1.0931
H4	2.0968	1.0931	3.3199		1.8666	3.9804	3.9804
H5	2.0968	1.0931	3.3199	1.8666		3.9804	3.9804
H6	2.0968	3.3199	1.0931	3.9804	3.9804		1.8666
H7	2.0968	3.3199	1.0931	3.9804	3.9804	1.8666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.376	C1	C2	H5	121.376
C1	C3	H6	121.376	C1	C3	H7	121.376
C2	C1	C3	180.000	H4	C2	H5	117.248
H6	C3	H7	117.248

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: PBEPBE/TZVP

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	0.097
2	C	-0.333
3	C	-0.333
4	H	0.142
5	H	0.142
6	H	0.142
7	H	0.142

<r²>	49.521
(<r²>)^1/2	7.037

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)