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	hartrees
Energy at 0K	-116.642455
Energy at 298.15K	-116.645193
HF Energy	-116.642455
Nuclear repulsion energy	59.485716

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	3165	3165	0.00	334.96	0.06	0.12
2	A₁	1484	1484	0.00	13.41	0.73	0.84
3	A₁	1121	1121	0.00	68.72	0.16	0.27
4	B₁	883	883	0.00	0.97	0.75	0.86
5	B₂	3161	3161	0.13	32.73	0.75	0.86
6	B₂	2078	2078	94.40	3.90	0.75	0.86
7	B₂	1420	1420	3.91	0.48	0.75	0.86
8	E	3243	3243	0.00	88.44	0.75	0.86
8	E	3243	3243	0.00	88.44	0.75	0.86
9	E	1013	1013	0.93	0.15	0.75	0.86
9	E	1013	1013	0.93	0.15	0.75	0.86
10	E	887	887	57.03	2.22	0.75	0.86
10	E	887	887	57.03	2.22	0.75	0.86
11	E	377	377	7.72	0.62	0.75	0.86
11	E	377	377	7.72	0.62	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	2.0746	2.0746	2.0746	2.0746
C2	1.2992		2.5984	1.0821	1.0821	3.2884	3.2884
C3	1.2992	2.5984		3.2884	3.2884	1.0821	1.0821
H4	2.0746	1.0821	3.2884		1.8564	3.9362	3.9362
H5	2.0746	1.0821	3.2884	1.8564		3.9362	3.9362
H6	2.0746	3.2884	1.0821	3.9362	3.9362		1.8564
H7	2.0746	3.2884	1.0821	3.9362	3.9362	1.8564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.931	C1	C2	H5	120.931
C1	C3	H6	120.931	C1	C3	H7	120.931
C2	C1	C3	180.000	H4	C2	H5	118.139
H6	C3	H7	118.139

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: M06-2X/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	2.399
2	C	-1.377
3	C	-1.377
4	H	0.089
5	H	0.089
6	H	0.089
7	H	0.089

<r²>	48.860
(<r²>)^1/2	6.990

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: M06-2X/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)