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	hartrees
Energy at 0K	-116.603333
Energy at 298.15K	-116.605974
HF Energy	-116.603333
Nuclear repulsion energy	58.536384

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	3040	3045	0.00	352.01	0.06	0.11
2	A₁	1421	1423	0.00	24.38	0.64	0.78
3	A₁	1081	1082	0.00	52.06	0.31	0.47
4	B₁	850	851	0.00	16.92	0.75	0.86
5	B₂	3036	3041	3.98	57.28	0.75	0.86
6	B₂	2000	2003	56.29	0.02	0.75	0.86
7	B₂	1365	1367	3.29	0.50	0.75	0.86
8	E	3117	3122	3.10	128.94	0.75	0.86
8	E	3117	3122	3.10	128.94	0.75	0.86
9	E	979	981	0.13	0.08	0.75	0.86
9	E	979	981	0.13	0.08	0.75	0.86
10	E	811	812	46.85	0.04	0.75	0.86
10	E	811	812	46.85	0.04	0.75	0.86
11	E	363	364	2.92	2.67	0.75	0.86
11	E	363	364	2.92	2.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.319
C3	0.000	0.000	-1.319
H4	0.000	0.941	1.892
H5	0.000	-0.941	1.892
H6	0.941	0.000	-1.892
H7	-0.941	0.000	-1.892

	C1	C2	C3	H4	H5	H6	H7
C1		1.3188	1.3188	2.1132	2.1132	2.1132	2.1132
C2	1.3188		2.6376	1.1018	1.1018	3.3460	3.3460
C3	1.3188	2.6376		3.3460	3.3460	1.1018	1.1018
H4	2.1132	1.1018	3.3460		1.8816	4.0115	4.0115
H5	2.1132	1.1018	3.3460	1.8816		4.0115	4.0115
H6	2.1132	3.3460	1.1018	4.0115	4.0115		1.8816
H7	2.1132	3.3460	1.1018	4.0115	4.0115	1.8816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.363	C1	C2	H5	121.363
C1	C3	H6	121.363	C1	C3	H7	121.363
C2	C1	C3	180.000	H4	C2	H5	117.274
H6	C3	H7	117.274

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: BLYP/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	-0.031
2	C	-0.054
3	C	-0.054
4	H	0.035
5	H	0.035
6	H	0.035
7	H	0.035

<r²>	50.036
(<r²>)^1/2	7.074

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)