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	hartrees
Energy at 0K	-116.555397
Energy at 298.15K	-116.558115
HF Energy	-116.416697
Nuclear repulsion energy	59.209073

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	3151	3151	0.00	300.77	0.07	0.13
2	A₁	1488	1488	0.00	21.29	0.68	0.81
3	A₁	1103	1103	0.00	47.21	0.29	0.45
4	B₁	891	891	0.00	8.41	0.75	0.86
5	B₂	3149	3149	2.41	60.19	0.75	0.86
6	B₂	2047	2047	58.75	0.06	0.75	0.86
7	B₂	1436	1436	3.19	0.00	0.75	0.86
8	E	3230	3230	1.92	106.45	0.75	0.86
8	E	3230	3230	1.92	106.45	0.75	0.86
9	E	1022	1022	0.42	0.22	0.75	0.86
9	E	1022	1022	0.42	0.22	0.75	0.86
10	E	865	865	57.18	0.40	0.75	0.86
10	E	865	865	57.18	0.40	0.75	0.86
11	E	367	367	6.15	1.99	0.75	0.86
11	E	367	367	6.15	1.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.306
C3	0.000	0.000	-1.306
H4	0.000	0.928	1.867
H5	0.000	-0.928	1.867
H6	0.928	0.000	-1.867
H7	-0.928	0.000	-1.867

	C1	C2	C3	H4	H5	H6	H7
C1		1.3063	1.3063	2.0850	2.0850	2.0850	2.0850
C2	1.3063		2.6126	1.0842	1.0842	3.3064	3.3064
C3	1.3063	2.6126		3.3064	3.3064	1.0842	1.0842
H4	2.0850	1.0842	3.3064		1.8558	3.9582	3.9582
H5	2.0850	1.0842	3.3064	1.8558		3.9582	3.9582
H6	2.0850	3.3064	1.0842	3.9582	3.9582		1.8558
H7	2.0850	3.3064	1.0842	3.9582	3.9582	1.8558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.151	C1	C2	H5	121.151
C1	C3	H6	121.151	C1	C3	H7	121.151
C2	C1	C3	180.000	H4	C2	H5	117.698
H6	C3	H7	117.698

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B2PLYP/6-311G**

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	-0.019
2	C	-0.253
3	C	-0.253
4	H	0.131
5	H	0.131
6	H	0.131
7	H	0.131

<r²>	49.207
(<r²>)^1/2	7.015

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)