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	hartrees
Energy at 0K	-116.671601
Energy at 298.15K	-116.674330
HF Energy	-116.671601
Nuclear repulsion energy	59.064861

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	3142	3029	0.00	329.39	0.08	0.15
2	A₁	1488	1435	0.00	21.38	0.75	0.85
3	A₁	1111	1072	0.00	64.91	0.22	0.37
4	B₁	878	847	0.00	1.25	0.75	0.86
5	B₂	3138	3026	2.30	53.35	0.75	0.86
6	B₂	2050	1977	84.25	9.63	0.75	0.86
7	B₂	1431	1380	3.18	0.02	0.75	0.86
8	E	3216	3101	1.50	112.45	0.75	0.86
8	E	3216	3101	1.50	112.45	0.75	0.86
9	E	1021	984	0.39	0.00	0.75	0.86
9	E	1021	984	0.39	0.00	0.75	0.86
10	E	868	836	67.60	2.69	0.75	0.86
10	E	868	836	67.60	2.69	0.75	0.86
11	E	378	364	8.83	0.81	0.75	0.86
11	E	378	364	8.83	0.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.309
C3	0.000	0.000	-1.309
H4	0.000	0.929	1.874
H5	0.000	-0.929	1.874
H6	0.929	0.000	-1.874
H7	-0.929	0.000	-1.874

	C1	C2	C3	H4	H5	H6	H7
C1		1.3091	1.3091	2.0918	2.0918	2.0918	2.0918
C2	1.3091		2.6181	1.0874	1.0874	3.3160	3.3160
C3	1.3091	2.6181		3.3160	3.3160	1.0874	1.0874
H4	2.0918	1.0874	3.3160		1.8581	3.9719	3.9719
H5	2.0918	1.0874	3.3160	1.8581		3.9719	3.9719
H6	2.0918	3.3160	1.0874	3.9719	3.9719		1.8581
H7	2.0918	3.3160	1.0874	3.9719	3.9719	1.8581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.309	C1	C2	H5	121.309
C1	C3	H6	121.309	C1	C3	H7	121.309
C2	C1	C3	180.000	H4	C2	H5	117.382
H6	C3	H7	117.382

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B3LYP/6-31+G**

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	0.531
2	C	-0.582
3	C	-0.582
4	H	0.158
5	H	0.158
6	H	0.158
7	H	0.158

<r²>	49.583
(<r²>)^1/2	7.042

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)