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	hartrees
Energy at 0K	-116.633589
Energy at 298.15K	-116.636241
HF Energy	-116.633589
Nuclear repulsion energy	59.170954

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	3070	3070	0.00	387.53	0.07	0.14
2	A₁	1449	1449	0.00	18.53	0.74	0.85
3	A₁	1087	1087	0.00	68.33	0.15	0.26
4	B₁	866	866	0.00	0.64	0.75	0.86
5	B₂	3066	3066	5.39	36.59	0.75	0.86
6	B₂	1996	1996	81.75	4.71	0.75	0.86
7	B₂	1396	1396	3.94	0.29	0.75	0.86
8	E	3138	3138	1.95	113.83	0.75	0.86
8	E	3138	3138	1.95	113.83	0.75	0.86
9	E	993	993	1.65	0.11	0.75	0.86
9	E	993	993	1.65	0.11	0.75	0.86
10	E	832	832	53.13	1.95	0.75	0.86
10	E	832	832	53.13	1.95	0.75	0.86
11	E	356	356	7.32	0.49	0.75	0.86
11	E	356	356	7.32	0.49	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		1.3057	1.3057	2.0894	2.0894	2.0894	2.0894
C2	1.3057		2.6114	1.0876	1.0876	3.3102	3.3102
C3	1.3057	2.6114		3.3102	3.3102	1.0876	1.0876
H4	2.0894	1.0876	3.3102		1.8577	3.9669	3.9669
H5	2.0894	1.0876	3.3102	1.8577		3.9669	3.9669
H6	2.0894	3.3102	1.0876	3.9669	3.9669		1.8577
H7	2.0894	3.3102	1.0876	3.9669	3.9669	1.8577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.351	C1	C2	H5	121.351
C1	C3	H6	121.351	C1	C3	H7	121.351
C2	C1	C3	180.000	H4	C2	H5	117.298
H6	C3	H7	117.298

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B97D3/aug-cc-pVQZ

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	-0.291
2	C	-0.529
3	C	-0.529
4	H	0.337
5	H	0.337
6	H	0.337
7	H	0.337

<r²>	49.326
(<r²>)^1/2	7.023

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)