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	hartrees
Energy at 0K	-115.914222
Energy at 298.15K	-115.917136
HF Energy	-115.914222
Nuclear repulsion energy	59.876794

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	3282	2981	0.00	301.86	0.07	0.13
2	A₁	1607	1460	0.00	10.80	0.62	0.76
3	A₁	1173	1066	0.00	104.20	0.15	0.27
4	B₁	941	855	0.00	0.63	0.75	0.86
5	B₂	3279	2979	2.08	35.85	0.75	0.86
6	B₂	2169	1970	126.93	7.01	0.75	0.86
7	B₂	1545	1404	0.85	0.49	0.75	0.86
8	E	3360	3053	1.27	90.22	0.75	0.86
8	E	3360	3053	1.27	90.22	0.75	0.86
9	E	1109	1008	2.08	0.55	0.75	0.86
9	E	1109	1008	2.08	0.55	0.75	0.86
10	E	997	906	63.77	5.74	0.75	0.86
10	E	997	906	63.77	5.74	0.75	0.86
11	E	409	371	8.46	1.12	0.75	0.86
11	E	409	371	8.46	1.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.292
C3	0.000	0.000	-1.292
H4	0.000	0.921	1.843
H5	0.000	-0.921	1.843
H6	0.921	0.000	-1.843
H7	-0.921	0.000	-1.843

	C1	C2	C3	H4	H5	H6	H7
C1		1.2915	1.2915	2.0602	2.0602	2.0602	2.0602
C2	1.2915		2.5831	1.0733	1.0733	3.2670	3.2670
C3	1.2915	2.5831		3.2670	3.2670	1.0733	1.0733
H4	2.0602	1.0733	3.2670		1.8415	3.9093	3.9093
H5	2.0602	1.0733	3.2670	1.8415		3.9093	3.9093
H6	2.0602	3.2670	1.0733	3.9093	3.9093		1.8415
H7	2.0602	3.2670	1.0733	3.9093	3.9093	1.8415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.919	C1	C2	H5	120.919
C1	C3	H6	120.919	C1	C3	H7	120.919
C2	C1	C3	180.000	H4	C2	H5	118.163
H6	C3	H7	118.163

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: HF/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	-0.262
2	C	-0.641
3	C	-0.641
4	H	0.386
5	H	0.386
6	H	0.386
7	H	0.386

<r²>	48.468
(<r²>)^1/2	6.962

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: HF/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)