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	hartrees
Energy at 0K	-116.520266
Energy at 298.15K	-116.523005
HF Energy	-116.520266
Nuclear repulsion energy	59.221743

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	3169	3025	0.00	296.64	0.05	0.10
2	A₁	1494	1426	0.00	20.34	0.65	0.79
3	A₁	1128	1076	0.00	54.25	0.32	0.48
4	B₁	890	849	0.00	20.34	0.75	0.86
5	B₂	3166	3022	1.48	47.95	0.75	0.86
6	B₂	2097	2001	62.19	0.07	0.75	0.86
7	B₂	1429	1364	3.43	0.34	0.75	0.86
8	E	3249	3101	1.67	104.66	0.75	0.86
8	E	3249	3101	1.67	104.66	0.75	0.86
9	E	1018	972	0.01	0.32	0.75	0.86
9	E	1018	972	0.01	0.32	0.75	0.86
10	E	866	827	60.98	0.04	0.75	0.86
10	E	866	827	60.98	0.04	0.75	0.86
11	E	383	365	3.82	3.03	0.75	0.86
11	E	383	365	3.82	3.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.305
C3	0.000	0.000	-1.305
H4	0.000	0.929	1.869
H5	0.000	-0.929	1.869
H6	0.929	0.000	-1.869
H7	-0.929	0.000	-1.869

	C1	C2	C3	H4	H5	H6	H7
C1		1.3046	1.3046	2.0871	2.0871	2.0871	2.0871
C2	1.3046		2.6092	1.0868	1.0868	3.3068	3.3068
C3	1.3046	2.6092		3.3068	3.3068	1.0868	1.0868
H4	2.0871	1.0868	3.3068		1.8574	3.9623	3.9623
H5	2.0871	1.0868	3.3068	1.8574		3.9623	3.9623
H6	2.0871	3.3068	1.0868	3.9623	3.9623		1.8574
H7	2.0871	3.3068	1.0868	3.9623	3.9623	1.8574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.295	C1	C2	H5	121.295
C1	C3	H6	121.295	C1	C3	H7	121.295
C2	C1	C3	180.000	H4	C2	H5	117.410
H6	C3	H7	117.410

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: HSEh1PBE/6-31G**

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	0.281
2	C	-0.447
3	C	-0.447
4	H	0.153
5	H	0.153
6	H	0.153
7	H	0.153

<r²>	48.855
(<r²>)^1/2	6.990

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)