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	hartrees
Energy at 0K	-116.584999
Energy at 298.15K	-116.587724
HF Energy	-116.428002
Nuclear repulsion energy	59.349785

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	3150	3150	0.00	336.77	0.07	0.14
2	A₁	1489	1489	0.00	17.07	0.75	0.86
3	A₁	1103	1103	0.00	61.29	0.16	0.28
4	B₁	888	888	0.00	0.39	0.75	0.86
5	B₂	3148	3148	1.10	34.31	0.75	0.86
6	B₂	2035	2035	78.00	5.24	0.75	0.86
7	B₂	1437	1437	3.45	0.22	0.75	0.86
8	E	3228	3228	0.33	96.08	0.75	0.86
8	E	3228	3228	0.33	96.08	0.75	0.86
9	E	1022	1022	1.49	0.06	0.75	0.86
9	E	1022	1022	1.49	0.06	0.75	0.86
10	E	873	873	56.00	3.13	0.75	0.86
10	E	873	873	56.00	3.13	0.75	0.86
11	E	368	368	7.28	0.60	0.75	0.86
11	E	368	368	7.28	0.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.303
C3	0.000	0.000	-1.303
H4	0.000	0.926	1.863
H5	0.000	-0.926	1.863
H6	0.926	0.000	-1.863
H7	-0.926	0.000	-1.863

	C1	C2	C3	H4	H5	H6	H7
C1		1.3033	1.3033	2.0800	2.0800	2.0800	2.0800
C2	1.3033		2.6066	1.0815	1.0815	3.2985	3.2985
C3	1.3033	2.6066		3.2985	3.2985	1.0815	1.0815
H4	2.0800	1.0815	3.2985		1.8513	3.9485	3.9485
H5	2.0800	1.0815	3.2985	1.8513		3.9485	3.9485
H6	2.0800	3.2985	1.0815	3.9485	3.9485		1.8513
H7	2.0800	3.2985	1.0815	3.9485	3.9485	1.8513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.142	C1	C2	H5	121.142
C1	C3	H6	121.142	C1	C3	H7	121.142
C2	C1	C3	180.000	H4	C2	H5	117.717
H6	C3	H7	117.717

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	0.425
2	C	-0.555
3	C	-0.555
4	H	0.171
5	H	0.171
6	H	0.171
7	H	0.171

<r²>	49.189
(<r²>)^1/2	7.013

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)