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	hartrees
Energy at 0K	-116.668859
Energy at 298.15K	-116.671603
HF Energy	-116.668859
Nuclear repulsion energy	59.327401

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	3136	3026	0.00	290.31	0.06	0.11
2	A₁	1488	1436	0.00	21.90	0.62	0.77
3	A₁	1117	1078	0.00	52.71	0.29	0.45
4	B₁	889	858	0.00	14.35	0.75	0.86
5	B₂	3132	3022	2.59	43.95	0.75	0.86
6	B₂	2075	2002	54.52	0.00	0.75	0.86
7	B₂	1430	1380	2.46	0.34	0.75	0.86
8	E	3206	3094	2.08	100.16	0.75	0.86
8	E	3206	3094	2.08	100.16	0.75	0.86
9	E	1021	985	0.21	0.23	0.75	0.86
9	E	1021	985	0.21	0.23	0.75	0.86
10	E	868	838	48.17	0.07	0.75	0.86
10	E	868	838	48.17	0.07	0.75	0.86
11	E	382	369	3.26	2.29	0.75	0.86
11	E	382	369	3.26	2.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.301
C3	0.000	0.000	-1.301
H4	0.000	0.926	1.869
H5	0.000	-0.926	1.869
H6	0.926	0.000	-1.869
H7	-0.926	0.000	-1.869

	C1	C2	C3	H4	H5	H6	H7
C1		1.3014	1.3014	2.0861	2.0861	2.0861	2.0861
C2	1.3014		2.6028	1.0862	1.0862	3.3032	3.3032
C3	1.3014	2.6028		3.3032	3.3032	1.0862	1.0862
H4	2.0861	1.0862	3.3032		1.8517	3.9614	3.9614
H5	2.0861	1.0862	3.3032	1.8517		3.9614	3.9614
H6	2.0861	3.3032	1.0862	3.9614	3.9614		1.8517
H7	2.0861	3.3032	1.0862	3.9614	3.9614	1.8517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.530	C1	C2	H5	121.530
C1	C3	H6	121.530	C1	C3	H7	121.530
C2	C1	C3	180.000	H4	C2	H5	116.940
H6	C3	H7	116.940

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B3LYP/6-31G(2df,p)

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	0.433
2	C	-0.488
3	C	-0.488
4	H	0.136
5	H	0.136
6	H	0.136
7	H	0.136

<r²>	48.810
(<r²>)^1/2	6.986

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)