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	hartrees
Energy at 0K	-115.866420
Energy at 298.15K	-115.869177
HF Energy	-115.866420
Nuclear repulsion energy	59.244037

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	3162	3035	0.00	260.93	0.05	0.10
2	A₁	1525	1464	0.00	27.55	0.64	0.78
3	A₁	1135	1090	0.00	46.54	0.33	0.50
4	B₁	906	870	0.00	27.63	0.75	0.86
5	B₂	3160	3033	0.17	41.26	0.75	0.86
6	B₂	2101	2016	52.12	0.34	0.75	0.86
7	B₂	1480	1420	7.07	0.62	0.75	0.86
8	E	3236	3106	1.44	99.10	0.75	0.86
8	E	3236	3106	1.44	99.10	0.75	0.86
9	E	1065	1023	1.96	0.97	0.75	0.86
9	E	1065	1023	1.96	0.97	0.75	0.86
10	E	915	878	84.71	0.12	0.75	0.86
10	E	915	878	84.71	0.12	0.75	0.86
11	E	368	353	6.82	3.72	0.75	0.86
11	E	368	353	6.82	3.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.304
C3	0.000	0.000	-1.304
H4	0.000	0.928	1.871
H5	0.000	-0.928	1.871
H6	0.928	0.000	-1.871
H7	-0.928	0.000	-1.871

	C1	C2	C3	H4	H5	H6	H7
C1		1.3035	1.3035	2.0881	2.0881	2.0881	2.0881
C2	1.3035		2.6071	1.0873	1.0873	3.3070	3.3070
C3	1.3035	2.6071		3.3070	3.3070	1.0873	1.0873
H4	2.0881	1.0873	3.3070		1.8552	3.9647	3.9647
H5	2.0881	1.0873	3.3070	1.8552		3.9647	3.9647
H6	2.0881	3.3070	1.0873	3.9647	3.9647		1.8552
H7	2.0881	3.3070	1.0873	3.9647	3.9647	1.8552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.443	C1	C2	H5	121.443
C1	C3	H6	121.443	C1	C3	H7	121.443
C2	C1	C3	180.000	H4	C2	H5	117.115
H6	C3	H7	117.115

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: PBE1PBE/3-21G*

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	0.115
2	C	-0.540
3	C	-0.540
4	H	0.241
5	H	0.241
6	H	0.241
7	H	0.241

<r²>	48.934
(<r²>)^1/2	6.995

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)