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	hartrees
Energy at 0K	-19.246279
Energy at 298.15K	-19.248936
HF Energy	-19.246279
Nuclear repulsion energy	30.972211

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	3139	3039	0.00	282.69	0.08	0.14
2	A₁	1480	1433	0.00	20.24	0.73	0.85
3	A₁	1093	1059	0.00	60.11	0.33	0.50
4	B₁	863	836	0.00	9.43	0.75	0.86
5	B₂	3136	3037	10.27	88.47	0.75	0.86
6	B₂	2034	1970	65.45	0.02	0.75	0.86
7	B₂	1433	1388	6.11	4.70	0.75	0.86
8	E	3223	3121	13.30	103.90	0.75	0.86
8	E	3223	3121	13.30	103.90	0.75	0.86
9	E	1014	982	0.03	0.91	0.75	0.86
9	E	1014	982	0.03	0.91	0.75	0.86
10	E	886	858	112.15	4.50	0.75	0.86
10	E	886	858	112.15	4.50	0.75	0.86
11	E	346	335	6.53	3.32	0.75	0.86
11	E	346	335	6.53	3.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.348
C3	0.000	0.000	-1.348
H4	0.000	0.938	1.916
H5	0.000	-0.938	1.916
H6	0.938	0.000	-1.916
H7	-0.938	0.000	-1.916

	C1	C2	C3	H4	H5	H6	H7
C1		1.3485	1.3485	2.1330	2.1330	2.1330	2.1330
C2	1.3485		2.6969	1.0959	1.0959	3.3963	3.3963
C3	1.3485	2.6969		3.3963	3.3963	1.0959	1.0959
H4	2.1330	1.0959	3.3963		1.8750	4.0547	4.0547
H5	2.1330	1.0959	3.3963	1.8750		4.0547	4.0547
H6	2.1330	3.3963	1.0959	4.0547	4.0547		1.8750
H7	2.1330	3.3963	1.0959	4.0547	4.0547	1.8750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.184	C1	C2	H5	121.184
C1	C3	H6	121.184	C1	C3	H7	121.184
C2	C1	C3	180.000	H4	C2	H5	117.633
H6	C3	H7	117.633

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B3LYP/CEP-31G

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	-0.020
2	C	-0.375
3	C	-0.375
4	H	0.192
5	H	0.192
6	H	0.192
7	H	0.192

<r²>	43.986
(<r²>)^1/2	6.632

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)