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	hartrees
Energy at 0K	-115.907683
Energy at 298.15K	-115.910589
HF Energy	-115.907683
Nuclear repulsion energy	59.850023

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	3282	2969	0.00	301.89	0.07	0.13
2	A₁	1606	1453	0.00	10.89	0.62	0.76
3	A₁	1173	1061	0.00	104.51	0.15	0.26
4	B₁	941	852	0.00	0.65	0.75	0.86
5	B₂	3279	2966	2.03	35.94	0.75	0.86
6	B₂	2170	1963	126.76	6.94	0.75	0.86
7	B₂	1545	1397	0.88	0.50	0.75	0.86
8	E	3360	3039	1.25	90.36	0.75	0.86
8	E	3360	3039	1.25	90.36	0.75	0.86
9	E	1108	1003	2.14	0.55	0.75	0.86
9	E	1108	1003	2.14	0.55	0.75	0.86
10	E	996	901	63.84	5.74	0.75	0.86
10	E	996	901	63.84	5.74	0.75	0.86
11	E	410	371	8.49	1.13	0.75	0.86
11	E	410	371	8.49	1.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.292
C3	0.000	0.000	-1.292
H4	0.000	0.921	1.844
H5	0.000	-0.921	1.844
H6	0.921	0.000	-1.844
H7	-0.921	0.000	-1.844

	C1	C2	C3	H4	H5	H6	H7
C1		1.2921	1.2921	2.0611	2.0611	2.0611	2.0611
C2	1.2921		2.5843	1.0737	1.0737	3.2684	3.2684
C3	1.2921	2.5843		3.2684	3.2684	1.0737	1.0737
H4	2.0611	1.0737	3.2684		1.8423	3.9110	3.9110
H5	2.0611	1.0737	3.2684	1.8423		3.9110	3.9110
H6	2.0611	3.2684	1.0737	3.9110	3.9110		1.8423
H7	2.0611	3.2684	1.0737	3.9110	3.9110	1.8423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.918	C1	C2	H5	120.918
C1	C3	H6	120.918	C1	C3	H7	120.918
C2	C1	C3	180.000	H4	C2	H5	118.164
H6	C3	H7	118.164

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: HF/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	2.409
2	C	-1.648
3	C	-1.648
4	H	0.222
5	H	0.222
6	H	0.222
7	H	0.222

<r²>	48.507
(<r²>)^1/2	6.965

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)