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	hartrees
Energy at 0K	-116.709625
Energy at 298.15K	-116.712348
HF Energy	-116.709625
Nuclear repulsion energy	59.316430

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	3013	0.00	370.71	0.07	0.13
2	A₁	1486	1434	0.00	17.10	0.75	0.85
3	A₁	1107	1069	0.00	68.55	0.15	0.27
4	B₁	886	855	0.00	0.80	0.75	0.86
5	B₂	3118	3010	3.18	36.02	0.75	0.86
6	B₂	2035	1964	80.96	4.42	0.75	0.86
7	B₂	1433	1383	3.49	0.34	0.75	0.86
8	E	3193	3082	1.25	106.97	0.75	0.86
8	E	3193	3082	1.25	106.97	0.75	0.86
9	E	1017	981	2.34	0.14	0.75	0.86
9	E	1017	981	2.34	0.14	0.75	0.86
10	E	866	836	54.07	2.06	0.75	0.86
10	E	866	836	54.07	2.06	0.75	0.86
11	E	368	355	7.42	0.59	0.75	0.86
11	E	368	355	7.42	0.59	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		1.3027	1.3027	2.0834	2.0834	2.0834	2.0834
C2	1.3027		2.6054	1.0847	1.0847	3.3014	3.3014
C3	1.3027	2.6054		3.3014	3.3014	1.0847	1.0847
H4	2.0834	1.0847	3.3014		1.8542	3.9552	3.9552
H5	2.0834	1.0847	3.3014	1.8542		3.9552	3.9552
H6	2.0834	3.3014	1.0847	3.9552	3.9552		1.8542
H7	2.0834	3.3014	1.0847	3.9552	3.9552	1.8542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.274	C1	C2	H5	121.274
C1	C3	H6	121.274	C1	C3	H7	121.274
C2	C1	C3	180.000	H4	C2	H5	117.452
H6	C3	H7	117.452

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: TPSSh/aug-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	0.618
2	C	-0.653
3	C	-0.653
4	H	0.172
5	H	0.172
6	H	0.172
7	H	0.172

<r²>	49.072
(<r²>)^1/2	7.005

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)