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	hartrees
Energy at 0K	-115.854199
Energy at 298.15K	-115.856863
HF Energy	-115.854199
Nuclear repulsion energy	58.796765

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	3069	3041	0.00	273.68	0.06	0.11
2	A₁	1478	1465	0.00	33.14	0.62	0.76
3	A₁	1100	1090	0.00	41.89	0.33	0.50
4	B₁	878	870	0.00	28.77	0.75	0.86
5	B₂	3066	3038	1.11	42.13	0.75	0.86
6	B₂	2025	2006	43.72	0.21	0.75	0.86
7	B₂	1438	1425	7.23	0.71	0.75	0.86
8	E	3137	3109	2.63	105.06	0.75	0.86
8	E	3137	3109	2.63	105.06	0.75	0.86
9	E	1026	1017	1.40	0.65	0.75	0.86
9	E	1026	1017	1.40	0.65	0.75	0.86
10	E	854	846	79.45	0.01	0.75	0.86
10	E	854	846	79.45	0.01	0.75	0.86
11	E	349	346	5.53	3.40	0.75	0.86
11	E	349	346	5.53	3.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.313
C3	0.000	0.000	-1.313
H4	0.000	0.933	1.887
H5	0.000	-0.933	1.887
H6	0.933	0.000	-1.887
H7	-0.933	0.000	-1.887

	C1	C2	C3	H4	H5	H6	H7
C1		1.3131	1.3131	2.1055	2.1055	2.1055	2.1055
C2	1.3131		2.6262	1.0959	1.0959	3.3337	3.3337
C3	1.3131	2.6262		3.3337	3.3337	1.0959	1.0959
H4	2.1055	1.0959	3.3337		1.8670	3.9987	3.9987
H5	2.1055	1.0959	3.3337	1.8670		3.9987	3.9987
H6	2.1055	3.3337	1.0959	3.9987	3.9987		1.8670
H7	2.1055	3.3337	1.0959	3.9987	3.9987	1.8670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.595	C1	C2	H5	121.595
C1	C3	H6	121.595	C1	C3	H7	121.595
C2	C1	C3	180.000	H4	C2	H5	116.811
H6	C3	H7	116.811

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: PBEPBEultrafine/3-21G

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	0.160
2	C	-0.530
3	C	-0.530
4	H	0.225
5	H	0.225
6	H	0.225
7	H	0.225

<r²>	49.525
(<r²>)^1/2	7.037

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)