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	hartrees
Energy at 0K	-116.628392
Energy at 298.15K	-116.631043
HF Energy	-116.628392
Nuclear repulsion energy	59.140824

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	3074	3032	0.00	359.02	0.07	0.13
2	A₁	1450	1430	0.00	18.92	0.70	0.83
3	A₁	1089	1074	0.00	58.69	0.23	0.37
4	B₁	866	854	0.00	2.26	0.75	0.86
5	B₂	3070	3028	5.22	49.41	0.75	0.86
6	B₂	2001	1973	77.04	2.30	0.75	0.86
7	B₂	1396	1377	4.04	0.00	0.75	0.86
8	E	3143	3100	2.22	107.57	0.75	0.86
8	E	3143	3100	2.22	107.57	0.75	0.86
9	E	993	979	0.90	0.04	0.75	0.86
9	E	993	979	0.90	0.04	0.75	0.86
10	E	830	819	54.15	0.87	0.75	0.86
10	E	830	819	54.15	0.87	0.75	0.86
11	E	358	353	6.58	0.90	0.75	0.86
11	E	358	353	6.58	0.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.306
C3	0.000	0.000	-1.306
H4	0.000	0.929	1.873
H5	0.000	-0.929	1.873
H6	0.929	0.000	-1.873
H7	-0.929	0.000	-1.873

	C1	C2	C3	H4	H5	H6	H7
C1		1.3063	1.3063	2.0905	2.0905	2.0905	2.0905
C2	1.3063		2.6127	1.0882	1.0882	3.3120	3.3120
C3	1.3063	2.6127		3.3120	3.3120	1.0882	1.0882
H4	2.0905	1.0882	3.3120		1.8586	3.9692	3.9692
H5	2.0905	1.0882	3.3120	1.8586		3.9692	3.9692
H6	2.0905	3.3120	1.0882	3.9692	3.9692		1.8586
H7	2.0905	3.3120	1.0882	3.9692	3.9692	1.8586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.358	C1	C2	H5	121.358
C1	C3	H6	121.358	C1	C3	H7	121.358
C2	C1	C3	180.000	H4	C2	H5	117.284
H6	C3	H7	117.284

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B97D3/Def2TZVPP

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	0.013
2	C	-0.206
3	C	-0.206
4	H	0.100
5	H	0.100
6	H	0.100
7	H	0.100

<r²>	49.318
(<r²>)^1/2	7.023

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)