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	hartrees
Energy at 0K	-115.949927
Energy at 298.15K	-115.952696
HF Energy	-115.949927
Nuclear repulsion energy	59.372356

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	3170	3032	0.00	262.79	0.05	0.10
2	A₁	1530	1464	0.00	27.76	0.64	0.78
3	A₁	1137	1088	0.00	46.10	0.33	0.50
4	B₁	908	868	0.00	27.83	0.75	0.86
5	B₂	3167	3030	0.22	41.61	0.75	0.86
6	B₂	2104	2013	51.13	0.32	0.75	0.86
7	B₂	1484	1420	6.46	0.67	0.75	0.86
8	E	3243	3103	1.90	99.87	0.75	0.86
8	E	3243	3103	1.90	99.87	0.75	0.86
9	E	1067	1021	1.83	0.90	0.75	0.86
9	E	1067	1021	1.83	0.90	0.75	0.86
10	E	919	879	81.73	0.08	0.75	0.86
10	E	919	879	81.73	0.08	0.75	0.86
11	E	369	353	6.53	3.69	0.75	0.86
11	E	369	353	6.53	3.69	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	0.925	1.867
H5	0.000	-0.925	1.867
H6	0.925	0.000	-1.867
H7	-0.925	0.000	-1.867

	C1	C2	C3	H4	H5	H6	H7
C1		1.3009	1.3009	2.0836	2.0836	2.0836	2.0836
C2	1.3009		2.6018	1.0845	1.0845	3.3002	3.3002
C3	1.3009	2.6018		3.3002	3.3002	1.0845	1.0845
H4	2.0836	1.0845	3.3002		1.8498	3.9566	3.9566
H5	2.0836	1.0845	3.3002	1.8498		3.9566	3.9566
H6	2.0836	3.3002	1.0845	3.9566	3.9566		1.8498
H7	2.0836	3.3002	1.0845	3.9566	3.9566	1.8498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.473	C1	C2	H5	121.473
C1	C3	H6	121.473	C1	C3	H7	121.473
C2	C1	C3	180.000	H4	C2	H5	117.054
H6	C3	H7	117.054

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B1B95/3-21G

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	0.105
2	C	-0.519
3	C	-0.519
4	H	0.233
5	H	0.233
6	H	0.233
7	H	0.233

<r²>	48.752
(<r²>)^1/2	6.982

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)