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	hartrees
Energy at 0K	-116.708015
Energy at 298.15K	-116.710738
HF Energy	-116.708015
Nuclear repulsion energy	59.424262

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	3124	3124	0.00	364.19	0.07	0.13
2	A₁	1485	1485	0.00	16.51	0.75	0.86
3	A₁	1110	1110	0.00	70.98	0.15	0.26
4	B₁	883	883	0.00	0.71	0.75	0.86
5	B₂	3120	3120	1.92	35.86	0.75	0.86
6	B₂	2040	2040	92.15	4.66	0.75	0.86
7	B₂	1428	1428	3.83	0.35	0.75	0.86
8	E	3194	3194	0.72	104.95	0.75	0.86
8	E	3194	3194	0.72	104.95	0.75	0.86
9	E	1019	1019	1.26	0.20	0.75	0.86
9	E	1019	1019	1.26	0.20	0.75	0.86
10	E	874	874	55.25	2.41	0.75	0.86
10	E	874	874	55.25	2.41	0.75	0.86
11	E	373	373	7.55	0.61	0.75	0.86
11	E	373	373	7.55	0.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.300
C3	0.000	0.000	-1.300
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		1.3001	1.3001	2.0800	2.0800	2.0800	2.0800
C2	1.3001		2.6003	1.0831	1.0831	3.2955	3.2955
C3	1.3001	2.6003		3.2955	3.2955	1.0831	1.0831
H4	2.0800	1.0831	3.2955		1.8511	3.9487	3.9487
H5	2.0800	1.0831	3.2955	1.8511		3.9487	3.9487
H6	2.0800	3.2955	1.0831	3.9487	3.9487		1.8511
H7	2.0800	3.2955	1.0831	3.9487	3.9487	1.8511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.294	C1	C2	H5	121.294
C1	C3	H6	121.294	C1	C3	H7	121.294
C2	C1	C3	180.000	H4	C2	H5	117.412
H6	C3	H7	117.412

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

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	2.149
2	C	-1.153
3	C	-1.153
4	H	0.039
5	H	0.039
6	H	0.039
7	H	0.039

<r²>	49.065
(<r²>)^1/2	7.005

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)