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	hartrees
Energy at 0K	-116.708519
Energy at 298.15K	-116.711241
HF Energy	-116.708519
Nuclear repulsion energy	59.318754

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	3122	3023	0.00	340.55	0.07	0.13
2	A₁	1486	1439	0.00	17.95	0.71	0.83
3	A₁	1108	1073	0.00	55.73	0.26	0.41
4	B₁	888	860	0.00	5.64	0.75	0.86
5	B₂	3118	3019	3.41	52.19	0.75	0.86
6	B₂	2041	1976	72.89	0.23	0.75	0.86
7	B₂	1433	1387	3.53	0.01	0.75	0.86
8	E	3193	3092	1.91	106.11	0.75	0.86
8	E	3193	3092	1.91	106.11	0.75	0.86
9	E	1017	984	1.34	0.15	0.75	0.86
9	E	1017	984	1.34	0.15	0.75	0.86
10	E	865	838	54.42	0.79	0.75	0.86
10	E	865	838	54.42	0.79	0.75	0.86
11	E	368	356	6.10	1.62	0.75	0.86
11	E	368	356	6.10	1.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.303
C3	0.000	0.000	-1.303
H4	0.000	0.927	1.866
H5	0.000	-0.927	1.866
H6	0.927	0.000	-1.866
H7	-0.927	0.000	-1.866

	C1	C2	C3	H4	H5	H6	H7
C1		1.3026	1.3026	2.0836	2.0836	2.0836	2.0836
C2	1.3026		2.6052	1.0847	1.0847	3.3014	3.3014
C3	1.3026	2.6052		3.3014	3.3014	1.0847	1.0847
H4	2.0836	1.0847	3.3014		1.8539	3.9555	3.9555
H5	2.0836	1.0847	3.3014	1.8539		3.9555	3.9555
H6	2.0836	3.3014	1.0847	3.9555	3.9555		1.8539
H7	2.0836	3.3014	1.0847	3.9555	3.9555	1.8539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.291	C1	C2	H5	121.291
C1	C3	H6	121.291	C1	C3	H7	121.291
C2	C1	C3	180.000	H4	C2	H5	117.418
H6	C3	H7	117.418

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: TPSSh/cc-pVTZ

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	0.065
2	C	-0.257
3	C	-0.257
4	H	0.112
5	H	0.112
6	H	0.112
7	H	0.112

<r²>	48.974
(<r²>)^1/2	6.998

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)