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	hartrees
Energy at 0K	-116.535843
Energy at 298.15K	-116.538515
HF Energy	-116.398898
Nuclear repulsion energy	58.796134

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	3156	3156	0.00	364.95	0.07	0.13
2	A₁	1472	1472	0.00	17.01	0.75	0.86
3	A₁	1100	1100	0.00	66.93	0.14	0.25
4	B₁	875	875	0.00	0.75	0.75	0.86
5	B₂	3154	3154	1.53	35.10	0.75	0.86
6	B₂	2034	2034	73.14	3.98	0.75	0.86
7	B₂	1420	1420	3.11	0.36	0.75	0.86
8	E	3245	3245	0.70	101.91	0.75	0.86
8	E	3245	3245	0.70	101.91	0.75	0.86
9	E	1003	1003	2.49	0.09	0.75	0.86
9	E	1003	1003	2.49	0.09	0.75	0.86
10	E	881	881	53.96	2.30	0.75	0.86
10	E	881	881	53.96	2.30	0.75	0.86
11	E	344	344	7.31	0.64	0.75	0.86
11	E	344	344	7.31	0.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.316
C3	0.000	0.000	-1.316
H4	0.000	0.934	1.879
H5	0.000	-0.934	1.879
H6	0.934	0.000	-1.879
H7	-0.934	0.000	-1.879

	C1	C2	C3	H4	H5	H6	H7
C1		1.3163	1.3163	2.0982	2.0982	2.0982	2.0982
C2	1.3163		2.6326	1.0903	1.0903	3.3289	3.3289
C3	1.3163	2.6326		3.3289	3.3289	1.0903	1.0903
H4	2.0982	1.0903	3.3289		1.8679	3.9832	3.9832
H5	2.0982	1.0903	3.3289	1.8679		3.9832	3.9832
H6	2.0982	3.3289	1.0903	3.9832	3.9832		1.8679
H7	2.0982	3.3289	1.0903	3.9832	3.9832	1.8679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.065	C1	C2	H5	121.065
C1	C3	H6	121.065	C1	C3	H7	121.065
C2	C1	C3	180.000	H4	C2	H5	117.870
H6	C3	H7	117.870

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B2PLYP/daug-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	-0.388
2	C	1.406
3	C	1.406
4	H	-0.606
5	H	-0.606
6	H	-0.606
7	H	-0.606

<r²>	49.993
(<r²>)^1/2	7.071

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)