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	hartrees
Energy at 0K	-116.497654
Energy at 298.15K	-116.500306
HF Energy	-116.497654
Nuclear repulsion energy	58.781872

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	3080	3037	0.00	312.01	0.06	0.10
2	A₁	1444	1425	0.00	25.57	0.62	0.77
3	A₁	1093	1078	0.00	50.10	0.32	0.48
4	B₁	863	851	0.00	21.89	0.75	0.86
5	B₂	3076	3034	2.56	48.60	0.75	0.86
6	B₂	2026	1999	53.05	0.04	0.75	0.86
7	B₂	1386	1367	3.95	0.42	0.75	0.86
8	E	3153	3110	2.35	111.21	0.75	0.86
8	E	3153	3110	2.35	111.21	0.75	0.86
9	E	985	971	0.01	0.17	0.75	0.86
9	E	985	971	0.01	0.17	0.75	0.86
10	E	813	802	57.36	0.01	0.75	0.86
10	E	813	802	57.36	0.01	0.75	0.86
11	E	370	365	3.25	2.78	0.75	0.86
11	E	370	365	3.25	2.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.314
C3	0.000	0.000	-1.314
H4	0.000	0.934	1.886
H5	0.000	-0.934	1.886
H6	0.934	0.000	-1.886
H7	-0.934	0.000	-1.886

	C1	C2	C3	H4	H5	H6	H7
C1		1.3140	1.3140	2.1045	2.1045	2.1045	2.1045
C2	1.3140		2.6280	1.0953	1.0953	3.3334	3.3334
C3	1.3140	2.6280		3.3334	3.3334	1.0953	1.0953
H4	2.1045	1.0953	3.3334		1.8682	3.9963	3.9963
H5	2.1045	1.0953	3.3334	1.8682		3.9963	3.9963
H6	2.1045	3.3334	1.0953	3.9963	3.9963		1.8682
H7	2.1045	3.3334	1.0953	3.9963	3.9963	1.8682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.474	C1	C2	H5	121.474
C1	C3	H6	121.474	C1	C3	H7	121.474
C2	C1	C3	180.000	H4	C2	H5	117.052
H6	C3	H7	117.052

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: PBEPBEultrafine/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	0.317
2	C	-0.437
3	C	-0.437
4	H	0.139
5	H	0.139
6	H	0.139
7	H	0.139

<r²>	49.465
(<r²>)^1/2	7.033

All results from a given calculation for CH2CCH2 (allene)

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

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)