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	hartrees
Energy at 0K	-115.874195
Energy at 298.15K
HF Energy	-115.874195
Nuclear repulsion energy	59.482331

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	3298	3022	0.00	294.96	0.05	0.09
2	A₁	1592	1459	0.00	9.27	0.74	0.85
3	A₁	1180	1081	0.00	80.84	0.30	0.46
4	B₁	937	858	0.00	11.81	0.75	0.86
5	B₂	3296	3020	1.71	53.73	0.75	0.86
6	B₂	2201	2017	97.37	0.06	0.75	0.86
7	B₂	1525	1397	1.01	0.27	0.75	0.86
8	E	3389	3106	1.93	107.96	0.75	0.86
8	E	3389	3106	1.93	107.96	0.75	0.86
9	E	1099	1007	0.61	0.73	0.75	0.86
9	E	1099	1007	0.61	0.73	0.75	0.86
10	E	980	898	60.03	2.32	0.75	0.86
10	E	980	898	60.03	2.32	0.75	0.86
11	E	406	372	5.46	3.85	0.75	0.86
11	E	406	372	5.46	3.85	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	1.855
H5	0.000	-0.928	1.855
H6	0.928	0.000	-1.855
H7	-0.928	0.000	-1.855

	C1	C2	C3	H4	H5	H6	H7
C1		1.2992	1.2992	2.0748	2.0748	2.0748	2.0748
C2	1.2992		2.5985	1.0823	1.0823	3.2885	3.2885
C3	1.2992	2.5985		3.2885	3.2885	1.0823	1.0823
H4	2.0748	1.0823	3.2885		1.8568	3.9364	3.9364
H5	2.0748	1.0823	3.2885	1.8568		3.9364	3.9364
H6	2.0748	3.2885	1.0823	3.9364	3.9364		1.8568
H7	2.0748	3.2885	1.0823	3.9364	3.9364	1.8568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.927	C1	C2	H5	120.927
C1	C3	H6	120.927	C1	C3	H7	120.927
C2	C1	C3	180.000	H4	C2	H5	118.147
H6	C3	H7	118.147

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: HF/cc-pCVDZ

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	-0.191
2	C	-0.059
3	C	-0.059
4	H	0.077
5	H	0.077
6	H	0.077
7	H	0.077

<r²>	48.823
(<r²>)^1/2	6.987

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: HF/cc-pCVDZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)