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	hartrees
Energy at 0K	-116.512791
Energy at 298.15K	-116.515506
HF Energy	-116.512791
Nuclear repulsion energy	59.012232

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	3158	3036	0.00	320.74	0.05	0.10
2	A₁	1461	1405	0.00	15.09	0.70	0.82
3	A₁	1122	1078	0.00	56.13	0.31	0.47
4	B₁	878	844	0.00	14.15	0.75	0.86
5	B₂	3155	3033	0.19	51.81	0.75	0.86
6	B₂	2096	2015	74.09	0.06	0.75	0.86
7	B₂	1392	1339	5.06	0.37	0.75	0.86
8	E	3249	3124	0.27	111.69	0.75	0.86
8	E	3249	3124	0.27	111.69	0.75	0.86
9	E	998	960	0.04	0.23	0.75	0.86
9	E	998	960	0.04	0.23	0.75	0.86
10	E	854	821	56.60	0.43	0.75	0.86
10	E	854	821	56.60	0.43	0.75	0.86
11	E	375	360	4.48	2.73	0.75	0.86
11	E	375	360	4.48	2.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.308
C3	0.000	0.000	-1.308
H4	0.000	0.937	1.873
H5	0.000	-0.937	1.873
H6	0.937	0.000	-1.873
H7	-0.937	0.000	-1.873

	C1	C2	C3	H4	H5	H6	H7
C1		1.3082	1.3082	2.0939	2.0939	2.0939	2.0939
C2	1.3082		2.6165	1.0935	1.0935	3.3160	3.3160
C3	1.3082	2.6165		3.3160	3.3160	1.0935	1.0935
H4	2.0939	1.0935	3.3160		1.8730	3.9729	3.9729
H5	2.0939	1.0935	3.3160	1.8730		3.9729	3.9729
H6	2.0939	3.3160	1.0935	3.9729	3.9729		1.8730
H7	2.0939	3.3160	1.0935	3.9729	3.9729	1.8730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.084	C1	C2	H5	121.084
C1	C3	H6	121.084	C1	C3	H7	121.084
C2	C1	C3	180.000	H4	C2	H5	117.832
H6	C3	H7	117.832

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: PBE1PBE/cc-pVDZ

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	-0.083
2	C	-0.112
3	C	-0.112
4	H	0.077
5	H	0.077
6	H	0.077
7	H	0.077

<r²>	49.231
(<r²>)^1/2	7.016

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)