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	hartrees
Energy at 0K	-116.547605
Energy at 298.15K	-116.550341
HF Energy	-116.547605
Nuclear repulsion energy	59.447178

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	3146	3023	0.00	328.43	0.07	0.13
2	A₁	1476	1418	0.00	14.60	0.74	0.85
3	A₁	1119	1075	0.00	58.01	0.26	0.42
4	B₁	886	852	0.00	5.29	0.75	0.86
5	B₂	3142	3020	0.53	49.91	0.75	0.86
6	B₂	2073	1992	87.65	0.20	0.75	0.86
7	B₂	1413	1358	5.53	0.01	0.75	0.86
8	E	3223	3097	0.44	100.08	0.75	0.86
8	E	3223	3097	0.44	100.08	0.75	0.86
9	E	1008	969	0.44	0.21	0.75	0.86
9	E	1008	969	0.44	0.21	0.75	0.86
10	E	869	835	58.16	0.89	0.75	0.86
10	E	869	835	58.16	0.89	0.75	0.86
11	E	375	361	6.63	1.61	0.75	0.86
11	E	375	361	6.63	1.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.299
C3	0.000	0.000	-1.299
H4	0.000	0.928	1.860
H5	0.000	-0.928	1.860
H6	0.928	0.000	-1.860
H7	-0.928	0.000	-1.860

	C1	C2	C3	H4	H5	H6	H7
C1		1.2991	1.2991	2.0785	2.0785	2.0785	2.0785
C2	1.2991		2.5982	1.0844	1.0844	3.2924	3.2924
C3	1.2991	2.5982		3.2924	3.2924	1.0844	1.0844
H4	2.0785	1.0844	3.2924		1.8564	3.9444	3.9444
H5	2.0785	1.0844	3.2924	1.8564		3.9444	3.9444
H6	2.0785	3.2924	1.0844	3.9444	3.9444		1.8564
H7	2.0785	3.2924	1.0844	3.9444	3.9444	1.8564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.135	C1	C2	H5	121.135
C1	C3	H6	121.135	C1	C3	H7	121.135
C2	C1	C3	180.000	H4	C2	H5	117.731
H6	C3	H7	117.731

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: PBE1PBE/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	0.100
2	C	-0.320
3	C	-0.320
4	H	0.135
5	H	0.135
6	H	0.135
7	H	0.135

<r²>	48.781
(<r²>)^1/2	6.984

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)