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	hartrees
Energy at 0K	-116.704162
Energy at 298.15K	-116.706895
HF Energy	-116.704162
Nuclear repulsion energy	59.375134

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	3128	3020	0.00	330.59	0.07	0.14
2	A₁	1486	1435	0.00	19.25	0.73	0.84
3	A₁	1114	1075	0.00	59.88	0.26	0.41
4	B₁	884	853	0.00	2.88	0.75	0.86
5	B₂	3124	3016	2.04	58.26	0.75	0.86
6	B₂	2052	1981	84.19	3.17	0.75	0.86
7	B₂	1430	1381	4.48	0.06	0.75	0.86
8	E	3198	3087	1.26	103.42	0.75	0.86
8	E	3198	3087	1.26	103.42	0.75	0.86
9	E	1021	986	0.17	0.16	0.75	0.86
9	E	1021	986	0.17	0.16	0.75	0.86
10	E	875	845	64.11	0.56	0.75	0.86
10	E	875	845	64.11	0.56	0.75	0.86
11	E	372	359	7.74	1.25	0.75	0.86
11	E	372	359	7.74	1.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.301
C3	0.000	0.000	-1.301
H4	0.000	0.926	1.865
H5	0.000	-0.926	1.865
H6	0.926	0.000	-1.865
H7	-0.926	0.000	-1.865

	C1	C2	C3	H4	H5	H6	H7
C1		1.3009	1.3009	2.0825	2.0825	2.0825	2.0825
C2	1.3009		2.6017	1.0846	1.0846	3.2987	3.2987
C3	1.3009	2.6017		3.2987	3.2987	1.0846	1.0846
H4	2.0825	1.0846	3.2987		1.8526	3.9536	3.9536
H5	2.0825	1.0846	3.2987	1.8526		3.9536	3.9536
H6	2.0825	3.2987	1.0846	3.9536	3.9536		1.8526
H7	2.0825	3.2987	1.0846	3.9536	3.9536	1.8526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.348	C1	C2	H5	121.348
C1	C3	H6	121.348	C1	C3	H7	121.348
C2	C1	C3	180.000	H4	C2	H5	117.303
H6	C3	H7	117.303

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B3LYP/TZVP

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	0.066
2	C	-0.310
3	C	-0.310
4	H	0.139
5	H	0.139
6	H	0.139
7	H	0.139

<r²>	49.095
(<r²>)^1/2	7.007

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)