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	hartrees
Energy at 0K	-116.624885
Energy at 298.15K	-116.627543
HF Energy	-116.624885
Nuclear repulsion energy	59.158042

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	3031	0.00	353.64	0.07	0.14
2	A₁	1449	1429	0.00	19.77	0.69	0.82
3	A₁	1088	1073	0.00	54.78	0.26	0.41
4	B₁	868	855	0.00	6.06	0.75	0.86
5	B₂	3069	3026	5.70	54.26	0.75	0.86
6	B₂	2004	1976	72.32	0.20	0.75	0.86
7	B₂	1395	1376	3.91	0.03	0.75	0.86
8	E	3142	3098	2.96	112.39	0.75	0.86
8	E	3142	3098	2.96	112.39	0.75	0.86
9	E	993	979	0.77	0.11	0.75	0.86
9	E	993	979	0.77	0.11	0.75	0.86
10	E	829	817	52.82	0.53	0.75	0.86
10	E	829	817	52.82	0.53	0.75	0.86
11	E	357	352	5.74	1.56	0.75	0.86
11	E	357	352	5.74	1.56	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	1.872
H5	0.000	-0.929	1.872
H6	0.929	0.000	-1.872
H7	-0.929	0.000	-1.872

	C1	C2	C3	H4	H5	H6	H7
C1		1.3059	1.3059	2.0900	2.0900	2.0900	2.0900
C2	1.3059		2.6118	1.0880	1.0880	3.3111	3.3111
C3	1.3059	2.6118		3.3111	3.3111	1.0880	1.0880
H4	2.0900	1.0880	3.3111		1.8582	3.9682	3.9682
H5	2.0900	1.0880	3.3111	1.8582		3.9682	3.9682
H6	2.0900	3.3111	1.0880	3.9682	3.9682		1.8582
H7	2.0900	3.3111	1.0880	3.9682	3.9682	1.8582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.362	C1	C2	H5	121.362
C1	C3	H6	121.362	C1	C3	H7	121.362
C2	C1	C3	180.000	H4	C2	H5	117.275
H6	C3	H7	117.275

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B97D3/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	0.113
2	C	-0.287
3	C	-0.287
4	H	0.115
5	H	0.115
6	H	0.115
7	H	0.115

<r²>	49.234
(<r²>)^1/2	7.017

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)