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	hartrees
Energy at 0K	-116.541245
Energy at 298.15K	-116.543954
HF Energy	-116.409104
Nuclear repulsion energy	59.185827

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	3153	3153	0.00	289.05	0.07	0.13
2	A₁	1502	1502	0.00	22.29	0.66	0.79
3	A₁	1104	1104	0.00	46.00	0.29	0.45
4	B₁	895	895	0.00	9.67	0.75	0.86
5	B₂	3150	3150	4.76	59.74	0.75	0.86
6	B₂	2048	2048	54.95	0.07	0.75	0.86
7	B₂	1450	1450	3.15	0.00	0.75	0.86
8	E	3230	3230	3.47	105.84	0.75	0.86
8	E	3230	3230	3.47	105.84	0.75	0.86
9	E	1035	1035	0.17	0.21	0.75	0.86
9	E	1035	1035	0.17	0.21	0.75	0.86
10	E	860	860	61.30	0.41	0.75	0.86
10	E	860	860	61.30	0.41	0.75	0.86
11	E	365	365	6.14	2.08	0.75	0.86
11	E	365	365	6.14	2.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.307
C3	0.000	0.000	-1.307
H4	0.000	0.926	1.871
H5	0.000	-0.926	1.871
H6	0.926	0.000	-1.871
H7	-0.926	0.000	-1.871

	C1	C2	C3	H4	H5	H6	H7
C1		1.3066	1.3066	2.0876	2.0876	2.0876	2.0876
C2	1.3066		2.6131	1.0847	1.0847	3.3097	3.3097
C3	1.3066	2.6131		3.3097	3.3097	1.0847	1.0847
H4	2.0876	1.0847	3.3097		1.8528	3.9644	3.9644
H5	2.0876	1.0847	3.3097	1.8528		3.9644	3.9644
H6	2.0876	3.3097	1.0847	3.9644	3.9644		1.8528
H7	2.0876	3.3097	1.0847	3.9644	3.9644	1.8528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.345	C1	C2	H5	121.345
C1	C3	H6	121.345	C1	C3	H7	121.345
C2	C1	C3	180.000	H4	C2	H5	117.311
H6	C3	H7	117.311

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B2PLYP/6-311G*

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	0.143
2	C	-0.533
3	C	-0.533
4	H	0.231
5	H	0.231
6	H	0.231
7	H	0.231

<r²>	49.263
(<r²>)^1/2	7.019

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)