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	hartrees
Energy at 0K	-116.503741
Energy at 298.15K	-116.506488
HF Energy	-116.503741
Nuclear repulsion energy	59.183629

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	3178	3029	0.00	287.87	0.05	0.10
2	A₁	1506	1436	0.00	21.12	0.64	0.78
3	A₁	1132	1079	0.00	52.36	0.31	0.48
4	B₁	892	850	0.00	20.57	0.75	0.86
5	B₂	3175	3026	2.13	48.79	0.75	0.86
6	B₂	2100	2002	59.37	0.05	0.75	0.86
7	B₂	1445	1378	3.16	0.28	0.75	0.86
8	E	3254	3101	2.00	103.51	0.75	0.86
8	E	3254	3101	2.00	103.51	0.75	0.86
9	E	1030	981	0.05	0.33	0.75	0.86
9	E	1030	981	0.05	0.33	0.75	0.86
10	E	868	827	64.18	0.07	0.75	0.86
10	E	868	827	64.18	0.07	0.75	0.86
11	E	384	366	3.79	3.03	0.75	0.86
11	E	384	366	3.79	3.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.305
C3	0.000	0.000	-1.305
H4	0.000	0.929	1.872
H5	0.000	-0.929	1.872
H6	0.929	0.000	-1.872
H7	-0.929	0.000	-1.872

	C1	C2	C3	H4	H5	H6	H7
C1		1.3052	1.3052	2.0895	2.0895	2.0895	2.0895
C2	1.3052		2.6104	1.0878	1.0878	3.3099	3.3099
C3	1.3052	2.6104		3.3099	3.3099	1.0878	1.0878
H4	2.0895	1.0878	3.3099		1.8570	3.9673	3.9673
H5	2.0895	1.0878	3.3099	1.8570		3.9673	3.9673
H6	2.0895	3.3099	1.0878	3.9673	3.9673		1.8570
H7	2.0895	3.3099	1.0878	3.9673	3.9673	1.8570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.395	C1	C2	H5	121.395
C1	C3	H6	121.395	C1	C3	H7	121.395
C2	C1	C3	180.000	H4	C2	H5	117.211
H6	C3	H7	117.211

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: PBE1PBE/6-31G**

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	0.347
2	C	-0.567
3	C	-0.567
4	H	0.196
5	H	0.196
6	H	0.196
7	H	0.196

<r²>	48.919
(<r²>)^1/2	6.994

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)