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	hartrees
Energy at 0K	-116.655565
Energy at 298.15K	-116.658307
HF Energy	-116.655565
Nuclear repulsion energy	59.513870

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	3154	3154	0.00	344.81	0.07	0.13
2	A₁	1491	1491	0.00	13.97	0.74	0.85
3	A₁	1119	1119	0.00	72.53	0.15	0.26
4	B₁	888	888	0.00	0.76	0.75	0.86
5	B₂	3152	3152	0.71	33.65	0.75	0.86
6	B₂	2074	2074	104.36	4.25	0.75	0.86
7	B₂	1430	1430	4.61	0.41	0.75	0.86
8	E	3235	3235	0.40	95.13	0.75	0.86
8	E	3235	3235	0.40	95.13	0.75	0.86
9	E	1022	1022	1.10	0.27	0.75	0.86
9	E	1022	1022	1.10	0.27	0.75	0.86
10	E	888	888	58.50	2.76	0.75	0.86
10	E	888	888	58.50	2.76	0.75	0.86
11	E	376	376	7.86	0.63	0.75	0.86
11	E	376	376	7.86	0.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.298
C3	0.000	0.000	-1.298
H4	0.000	0.928	1.856
H5	0.000	-0.928	1.856
H6	0.928	0.000	-1.856
H7	-0.928	0.000	-1.856

	C1	C2	C3	H4	H5	H6	H7
C1		1.2982	1.2982	2.0745	2.0745	2.0745	2.0745
C2	1.2982		2.5965	1.0822	1.0822	3.2874	3.2874
C3	1.2982	2.5965		3.2874	3.2874	1.0822	1.0822
H4	2.0745	1.0822	3.2874		1.8554	3.9362	3.9362
H5	2.0745	1.0822	3.2874	1.8554		3.9362	3.9362
H6	2.0745	3.2874	1.0822	3.9362	3.9362		1.8554
H7	2.0745	3.2874	1.0822	3.9362	3.9362	1.8554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.995	C1	C2	H5	120.995
C1	C3	H6	120.995	C1	C3	H7	120.995
C2	C1	C3	180.000	H4	C2	H5	118.010
H6	C3	H7	118.010

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: wB97X-D/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	2.242
2	C	-1.468
3	C	-1.468
4	H	0.174
5	H	0.174
6	H	0.174
7	H	0.174

<r²>	48.737
(<r²>)^1/2	6.981

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)