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	hartrees
Energy at 0K	-116.709726
Energy at 298.15K	-116.712435
HF Energy	-116.709726
Nuclear repulsion energy	59.315486

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	3122	0.00	369.74	0.07	0.13
2	A₁	1486	1486	0.00	17.23	0.75	0.85
3	A₁	1107	1107	0.00	68.97	0.15	0.26
4	B₁	886	886	0.00	0.84	0.75	0.86
5	B₂	3118	3118	3.14	36.13	0.75	0.86
6	B₂	2035	2035	81.07	4.22	0.75	0.86
7	B₂	1433	1433	3.51	0.35	0.75	0.86
8	E	3193	3193	1.22	106.94	0.75	0.86
8	E	3193	3193	1.22	106.94	0.75	0.86
9	E	1016	1016	2.34	0.15	0.75	0.86
9	E	1016	1016	2.34	0.15	0.75	0.86
10	E	866	866	54.26	2.12	0.75	0.86
10	E	866	866	54.26	2.12	0.75	0.86
11	E	368	368	7.39	0.60	0.75	0.86
11	E	368	368	7.39	0.60	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	2.0835	2.0835	2.0835	2.0835
C2	1.3027		2.6055	1.0847	1.0847	3.3014	3.3014
C3	1.3027	2.6055		3.3014	3.3014	1.0847	1.0847
H4	2.0835	1.0847	3.3014		1.8542	3.9553	3.9553
H5	2.0835	1.0847	3.3014	1.8542		3.9553	3.9553
H6	2.0835	3.3014	1.0847	3.9553	3.9553		1.8542
H7	2.0835	3.3014	1.0847	3.9553	3.9553	1.8542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.273	C1	C2	H5	121.273
C1	C3	H6	121.273	C1	C3	H7	121.273
C2	C1	C3	180.000	H4	C2	H5	117.455
H6	C3	H7	117.455

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: TPSSh/daug-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	1.481
2	C	-0.492
3	C	-0.492
4	H	-0.124
5	H	-0.124
6	H	-0.124
7	H	-0.124

<r²>	49.071
(<r²>)^1/2	7.005

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)